Molecule SMILES: CC1CC(=O)N(C)C=C1
Rotational constants A, B, C (GHz): 3.04808, 1.28462, 0.93839
Dipole moment mu (Debye): 2.8849
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1276.6774
Zero-point vibrational energy (Hartree): 0.171614
Internal energy at 0 K (Hartree): -403.205584
Internal energy at 298.15 K (Hartree): -403.19655
Enthalpy at 298.15 K (Hartree): -403.195606
Free energy at 298.15 K (Hartree): -403.239354
Heat capacity at 298.15 K (cal/mol K): 33.755
Atomization energy at 0 K (kcal/mol): -1962.055608133
Atomization energy at 298.15 K (kcal/mol): -1974.16213927
Atomization enthalpy at 298.15 K (kcal/mol): -1985.424043293
Atomization free energy at 298.15 K (kcal/mol): -1826.998101081