Molecule SMILES: CC1C2N3C(C2=O)C13C
Rotational constants A, B, C (GHz): 2.56577, 1.6881, 1.29951
Dipole moment mu (Debye): 3.4134
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1033.1389
Zero-point vibrational energy (Hartree): 0.146851
Internal energy at 0 K (Hartree): -401.920624
Internal energy at 298.15 K (Hartree): -401.912436
Enthalpy at 298.15 K (Hartree): -401.911492
Free energy at 298.15 K (Hartree): -401.953056
Heat capacity at 298.15 K (cal/mol K): 31.329
Atomization energy at 0 K (kcal/mol): -1783.583263407
Atomization energy at 298.15 K (kcal/mol): -1794.4435616701
Atomization enthalpy at 298.15 K (kcal/mol): -1804.519473683
Atomization free energy at 298.15 K (kcal/mol): -1661.057111085