Molecule SMILES: OC1CC2CCC2(O)C1
Rotational constants A, B, C (GHz): 2.40279, 1.57261, 1.38568
Dipole moment mu (Debye): 1.7989
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1057.0654
Zero-point vibrational energy (Hartree): 0.183394
Internal energy at 0 K (Hartree): -424.229073
Internal energy at 298.15 K (Hartree): -424.220661
Enthalpy at 298.15 K (Hartree): -424.219717
Free energy at 298.15 K (Hartree): -424.26163
Heat capacity at 298.15 K (cal/mol K): 34.034
Atomization energy at 0 K (kcal/mol): -1988.7234856151
Atomization energy at 298.15 K (kcal/mol): -2002.1088800941
Atomization enthalpy at 298.15 K (kcal/mol): -2013.963780122
Atomization free energy at 298.15 K (kcal/mol): -1846.2714125071