Molecule SMILES: CN1C2C3C1C(=O)C23C
Rotational constants A, B, C (GHz): 2.45985, 1.74483, 1.41547
Dipole moment mu (Debye): 2.7793
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1004.7431
Zero-point vibrational energy (Hartree): 0.146494
Internal energy at 0 K (Hartree): -401.900633
Internal energy at 298.15 K (Hartree): -401.89239
Enthalpy at 298.15 K (Hartree): -401.891446
Free energy at 298.15 K (Hartree): -401.933131
Heat capacity at 298.15 K (cal/mol K): 31.452
Atomization energy at 0 K (kcal/mol): -1771.0387309881
Atomization energy at 298.15 K (kcal/mol): -1781.864516256
Atomization enthalpy at 298.15 K (kcal/mol): -1791.940428269
Atomization free energy at 298.15 K (kcal/mol): -1648.55399426