Molecule SMILES: OC1C2CCC1O2
Rotational constants A, B, C (GHz): 4.1359, 2.97614, 2.68588
Dipole moment mu (Debye): 1.8394
Isotropic polarizability alpha (Bohr^3): 55.77
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 593.2917
Zero-point vibrational energy (Hartree): 0.126874
Internal energy at 0 K (Hartree): -345.629933
Internal energy at 298.15 K (Hartree): -345.624108
Enthalpy at 298.15 K (Hartree): -345.623164
Free energy at 298.15 K (Hartree): -345.659224
Heat capacity at 298.15 K (cal/mol K): 22.959
Atomization energy at 0 K (kcal/mol): -1421.139085079
Atomization energy at 298.15 K (kcal/mol): -1430.815273859
Atomization enthalpy at 298.15 K (kcal/mol): -1439.113452875
Atomization free energy at 298.15 K (kcal/mol): -1321.6337279311