Molecule SMILES: OC1C2CC3N2C13C=O
Rotational constants A, B, C (GHz): 2.86201, 1.58445, 1.23083
Dipole moment mu (Debye): 4.2991
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1008.9703
Zero-point vibrational energy (Hartree): 0.124024
Internal energy at 0 K (Hartree): -437.828321
Internal energy at 298.15 K (Hartree): -437.820646
Enthalpy at 298.15 K (Hartree): -437.819701
Free energy at 298.15 K (Hartree): -437.860585
Heat capacity at 298.15 K (cal/mol K): 28.873
Atomization energy at 0 K (kcal/mol): -1589.3290673311
Atomization energy at 298.15 K (kcal/mol): -1598.733544714
Atomization enthalpy at 298.15 K (kcal/mol): -1607.622837208
Atomization free energy at 298.15 K (kcal/mol): -1479.8124315971