Molecule SMILES: CC1C(CO)C1CCO
Rotational constants A, B, C (GHz): 2.89085, 0.76677, 0.716
Dipole moment mu (Debye): 0.8313
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 1688.415
Zero-point vibrational energy (Hartree): 0.203848
Internal energy at 0 K (Hartree): -425.399459
Internal energy at 298.15 K (Hartree): -425.388299
Enthalpy at 298.15 K (Hartree): -425.387355
Free energy at 298.15 K (Hartree): -425.436589
Heat capacity at 298.15 K (cal/mol K): 39.56
Atomization energy at 0 K (kcal/mol): -2095.2996141751
Atomization energy at 298.15 K (kcal/mol): -2108.7377194101
Atomization enthalpy at 298.15 K (kcal/mol): -2121.7786114481
Atomization free energy at 298.15 K (kcal/mol): -1942.3461779521