Molecule SMILES: CC1CCC1C(=O)CO
Rotational constants A, B, C (GHz): 3.12113, 0.99559, 0.92354
Dipole moment mu (Debye): 3.0771
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1374.8085
Zero-point vibrational energy (Hartree): 0.181203
Internal energy at 0 K (Hartree): -424.23569
Internal energy at 298.15 K (Hartree): -424.225996
Enthalpy at 298.15 K (Hartree): -424.225052
Free energy at 298.15 K (Hartree): -424.271035
Heat capacity at 298.15 K (cal/mol K): 35.516
Atomization energy at 0 K (kcal/mol): -1992.875712668
Atomization energy at 298.15 K (kcal/mol): -2005.4566406091
Atomization enthalpy at 298.15 K (kcal/mol): -2017.311540637
Atomization free energy at 298.15 K (kcal/mol): -1852.1731346521