Molecule SMILES: O=C1CCC(O1)C1CC1
Rotational constants A, B, C (GHz): 3.63537, 1.06939, 0.91119
Dipole moment mu (Debye): 4.4117
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1303.2429
Zero-point vibrational energy (Hartree): 0.16044
Internal energy at 0 K (Hartree): -423.066138
Internal energy at 298.15 K (Hartree): -423.057958
Enthalpy at 298.15 K (Hartree): -423.057014
Free energy at 298.15 K (Hartree): -423.099681
Heat capacity at 298.15 K (cal/mol K): 30.809
Atomization energy at 0 K (kcal/mol): -1886.8229266141
Atomization energy at 298.15 K (kcal/mol): -1898.576797693
Atomization enthalpy at 298.15 K (kcal/mol): -1909.245705711
Atomization free energy at 298.15 K (kcal/mol): -1758.360539152