Molecule SMILES: CCC1CC(=O)C1
Rotational constants A, B, C (GHz): 7.52443, 1.42914, 1.27779
Dipole moment mu (Debye): 2.9522
Isotropic polarizability alpha (Bohr^3): 64.9
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 946.2511
Zero-point vibrational energy (Hartree): 0.147052
Internal energy at 0 K (Hartree): -309.735489
Internal energy at 298.15 K (Hartree): -309.727948
Enthalpy at 298.15 K (Hartree): -309.727004
Free energy at 298.15 K (Hartree): -309.767494
Heat capacity at 298.15 K (cal/mol K): 27.467
Atomization energy at 0 K (kcal/mol): -1623.709657932
Atomization energy at 298.15 K (kcal/mol): -1634.0867742651
Atomization enthalpy at 298.15 K (kcal/mol): -1643.570945291
Atomization free energy at 298.15 K (kcal/mol): -1512.79242211