Molecule SMILES: CC1C2N3C(=O)C1C23C
Rotational constants A, B, C (GHz): 2.44808, 1.77876, 1.28647
Dipole moment mu (Debye): 4.4091
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1040.5361
Zero-point vibrational energy (Hartree): 0.14692
Internal energy at 0 K (Hartree): -401.921275
Internal energy at 298.15 K (Hartree): -401.913096
Enthalpy at 298.15 K (Hartree): -401.912152
Free energy at 298.15 K (Hartree): -401.953747
Heat capacity at 298.15 K (cal/mol K): 31.312
Atomization energy at 0 K (kcal/mol): -1783.991771766
Atomization energy at 298.15 K (kcal/mol): -1794.85771761
Atomization enthalpy at 298.15 K (kcal/mol): -1804.933629623
Atomization free energy at 298.15 K (kcal/mol): -1661.490719804