Molecule SMILES: OC1CC2C(OC=O)C12
Rotational constants A, B, C (GHz): 2.88833, 1.21691, 1.0564
Dipole moment mu (Debye): 4.3597
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1165.0125
Zero-point vibrational energy (Hartree): 0.135545
Internal energy at 0 K (Hartree): -458.94667
Internal energy at 298.15 K (Hartree): -458.938464
Enthalpy at 298.15 K (Hartree): -458.93752
Free energy at 298.15 K (Hartree): -458.980294
Heat capacity at 298.15 K (cal/mol K): 30.385
Atomization energy at 0 K (kcal/mol): -1675.5224485531
Atomization energy at 298.15 K (kcal/mol): -1685.4822714011
Atomization enthalpy at 298.15 K (kcal/mol): -1694.9651874091
Atomization free energy at 298.15 K (kcal/mol): -1560.22582742