Molecule SMILES: CC1C2CC1N2C(C)=O
Rotational constants A, B, C (GHz): 4.12292, 1.06024, 0.98922
Dipole moment mu (Debye): 3.7146
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1285.7617
Zero-point vibrational energy (Hartree): 0.169767
Internal energy at 0 K (Hartree): -403.111145
Internal energy at 298.15 K (Hartree): -403.10214
Enthalpy at 298.15 K (Hartree): -403.101196
Free energy at 298.15 K (Hartree): -403.145145
Heat capacity at 298.15 K (cal/mol K): 33.499
Atomization energy at 0 K (kcal/mol): -1902.7942856821
Atomization energy at 298.15 K (kcal/mol): -1914.9190145801
Atomization enthalpy at 298.15 K (kcal/mol): -1926.180918603
Atomization free energy at 298.15 K (kcal/mol): -1767.8811057001