Molecule SMILES: CC1CC1C(=O)CCO
Rotational constants A, B, C (GHz): 3.88277, 0.73309, 0.70683
Dipole moment mu (Debye): 1.1434
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1691.1955
Zero-point vibrational energy (Hartree): 0.18035
Internal energy at 0 K (Hartree): -424.234785
Internal energy at 298.15 K (Hartree): -424.224445
Enthalpy at 298.15 K (Hartree): -424.223501
Free energy at 298.15 K (Hartree): -424.271064
Heat capacity at 298.15 K (cal/mol K): 36.979
Atomization energy at 0 K (kcal/mol): -1992.3078170231
Atomization energy at 298.15 K (kcal/mol): -2004.4833741501
Atomization enthalpy at 298.15 K (kcal/mol): -2016.338274178
Atomization free energy at 298.15 K (kcal/mol): -1852.1913324131