Molecule SMILES: CC1=CN2CC2CC1=O
Rotational constants A, B, C (GHz): 2.90851, 1.52077, 1.06736
Dipole moment mu (Debye): 3.1264
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 1124.5934
Zero-point vibrational energy (Hartree): 0.148379
Internal energy at 0 K (Hartree): -401.9606
Internal energy at 298.15 K (Hartree): -401.952452
Enthalpy at 298.15 K (Hartree): -401.951507
Free energy at 298.15 K (Hartree): -401.993733
Heat capacity at 298.15 K (cal/mol K): 30.751
Atomization energy at 0 K (kcal/mol): -1808.668563191
Atomization energy at 298.15 K (kcal/mol): -1819.5539618141
Atomization enthalpy at 298.15 K (kcal/mol): -1829.629246318
Atomization free energy at 298.15 K (kcal/mol): -1686.5822946781