Molecule SMILES: CC(=O)N1C2CC1C=C2
Rotational constants A, B, C (GHz): 3.50454, 1.34407, 1.19878
Dipole moment mu (Debye): 3.7164
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1083.4779
Zero-point vibrational energy (Hartree): 0.147667
Internal energy at 0 K (Hartree): -401.92687
Internal energy at 298.15 K (Hartree): -401.918923
Enthalpy at 298.15 K (Hartree): -401.917979
Free energy at 298.15 K (Hartree): -401.959728
Heat capacity at 298.15 K (cal/mol K): 30.38
Atomization energy at 0 K (kcal/mol): -1787.502684621
Atomization energy at 298.15 K (kcal/mol): -1798.514212553
Atomization enthalpy at 298.15 K (kcal/mol): -1808.590124566
Atomization free energy at 298.15 K (kcal/mol): -1665.243851133