Molecule SMILES: CC1C(O)CC11CCO1
Rotational constants A, B, C (GHz): 2.67965, 1.33732, 1.18417
Dipole moment mu (Debye): 1.5483
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1159.8
Zero-point vibrational energy (Hartree): 0.181552
Internal energy at 0 K (Hartree): -424.199404
Internal energy at 298.15 K (Hartree): -424.190254
Enthalpy at 298.15 K (Hartree): -424.18931
Free energy at 298.15 K (Hartree): -424.233285
Heat capacity at 298.15 K (cal/mol K): 34.721
Atomization energy at 0 K (kcal/mol): -1970.1059210941
Atomization energy at 298.15 K (kcal/mol): -1983.028213931
Atomization enthalpy at 298.15 K (kcal/mol): -1994.883113959
Atomization free energy at 298.15 K (kcal/mol): -1828.4846699021