Molecule SMILES: CC1(CC=CN1C=O)C
Rotational constants A, B, C (GHz): 2.30345, 1.52192, 1.15166
Dipole moment mu (Debye): 4.0096
Isotropic polarizability alpha (Bohr^3): 83.22
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1148.927
Zero-point vibrational energy (Hartree): 0.170606
Internal energy at 0 K (Hartree): -403.196049
Internal energy at 298.15 K (Hartree): -403.187008
Enthalpy at 298.15 K (Hartree): -403.186063
Free energy at 298.15 K (Hartree): -403.230284
Heat capacity at 298.15 K (cal/mol K): 34.175
Atomization energy at 0 K (kcal/mol): -1956.0723098181
Atomization energy at 298.15 K (kcal/mol): -1968.1744483921
Atomization enthalpy at 298.15 K (kcal/mol): -1979.435724906
Atomization free energy at 298.15 K (kcal/mol): -1821.3065944511