Molecule SMILES: CC1C(O)C11OCC1C
Rotational constants A, B, C (GHz): 2.48715, 1.31269, 1.14187
Dipole moment mu (Debye): 2.8285
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1210.2041
Zero-point vibrational energy (Hartree): 0.180713
Internal energy at 0 K (Hartree): -424.191247
Internal energy at 298.15 K (Hartree): -424.181502
Enthalpy at 298.15 K (Hartree): -424.180558
Free energy at 298.15 K (Hartree): -424.225926
Heat capacity at 298.15 K (cal/mol K): 35.94
Atomization energy at 0 K (kcal/mol): -1964.987330181
Atomization energy at 298.15 K (kcal/mol): -1977.536255163
Atomization enthalpy at 298.15 K (kcal/mol): -1989.391155191
Atomization free energy at 298.15 K (kcal/mol): -1823.866831171