Molecule SMILES: OC1CCC2CC1CO2
Rotational constants A, B, C (GHz): 2.54018, 1.67343, 1.39938
Dipole moment mu (Debye): 2.0177
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1023.0232
Zero-point vibrational energy (Hartree): 0.186212
Internal energy at 0 K (Hartree): -424.24821
Internal energy at 298.15 K (Hartree): -424.240657
Enthalpy at 298.15 K (Hartree): -424.239713
Free energy at 298.15 K (Hartree): -424.279752
Heat capacity at 298.15 K (cal/mol K): 31.15
Atomization energy at 0 K (kcal/mol): -2000.732125348
Atomization energy at 298.15 K (kcal/mol): -2014.6565500581
Atomization enthalpy at 298.15 K (kcal/mol): -2026.511450086
Atomization free energy at 298.15 K (kcal/mol): -1857.643130605