Molecule SMILES: CC1CN(C)C=CC1=O
Rotational constants A, B, C (GHz): 2.88051, 1.32034, 0.93858
Dipole moment mu (Debye): 5.2564
Isotropic polarizability alpha (Bohr^3): 85.8
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 1266.0393
Zero-point vibrational energy (Hartree): 0.171569
Internal energy at 0 K (Hartree): -403.19125
Internal energy at 298.15 K (Hartree): -403.182193
Enthalpy at 298.15 K (Hartree): -403.181249
Free energy at 298.15 K (Hartree): -403.224954
Heat capacity at 298.15 K (cal/mol K): 33.714
Atomization energy at 0 K (kcal/mol): -1953.0608941271
Atomization energy at 298.15 K (kcal/mol): -1965.152992557
Atomization enthalpy at 298.15 K (kcal/mol): -1976.41489658
Atomization free energy at 298.15 K (kcal/mol): -1817.9619714811