Molecule SMILES: OC1C2CCC2(O)C1=O
Rotational constants A, B, C (GHz): 2.39762, 1.73193, 1.16932
Dipole moment mu (Debye): 1.7181
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1047.2461
Zero-point vibrational energy (Hartree): 0.134926
Internal energy at 0 K (Hartree): -458.944408
Internal energy at 298.15 K (Hartree): -458.93613
Enthalpy at 298.15 K (Hartree): -458.935186
Free energy at 298.15 K (Hartree): -458.977066
Heat capacity at 298.15 K (cal/mol K): 31.747
Atomization energy at 0 K (kcal/mol): -1674.1030231951
Atomization energy at 298.15 K (kcal/mol): -1684.0176653951
Atomization enthalpy at 298.15 K (kcal/mol): -1693.500581403
Atomization free energy at 298.15 K (kcal/mol): -1558.200228368