Molecule SMILES: CC1C2N1C(C)C2=O
Rotational constants A, B, C (GHz): 3.11377, 1.89396, 1.53447
Dipole moment mu (Debye): 2.3557
Isotropic polarizability alpha (Bohr^3): 69.22
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 901.7822
Zero-point vibrational energy (Hartree): 0.141193
Internal energy at 0 K (Hartree): -363.8404
Internal energy at 298.15 K (Hartree): -363.832521
Enthalpy at 298.15 K (Hartree): -363.831577
Free energy at 298.15 K (Hartree): -363.872388
Heat capacity at 298.15 K (cal/mol K): 29.323
Atomization energy at 0 K (kcal/mol): -1637.090032339
Atomization energy at 298.15 K (kcal/mol): -1647.25505063
Atomization enthalpy at 298.15 K (kcal/mol): -1656.738594147
Atomization free energy at 298.15 K (kcal/mol): -1523.412384426