Molecule SMILES: CC1=CCC(CC=O)C1
Rotational constants A, B, C (GHz): 4.95118, 0.76563, 0.69336
Dipole moment mu (Debye): 2.9703
Isotropic polarizability alpha (Bohr^3): 85.95
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1637.6543
Zero-point vibrational energy (Hartree): 0.181338
Internal energy at 0 K (Hartree): -387.123932
Internal energy at 298.15 K (Hartree): -387.114407
Enthalpy at 298.15 K (Hartree): -387.113463
Free energy at 298.15 K (Hartree): -387.159346
Heat capacity at 298.15 K (cal/mol K): 34.532
Atomization energy at 0 K (kcal/mol): -2059.4224146091
Atomization energy at 298.15 K (kcal/mol): -2072.1100190801
Atomization enthalpy at 298.15 K (kcal/mol): -2083.964919108
Atomization free energy at 298.15 K (kcal/mol): -1919.0191583861