Molecule SMILES: COC1C(O)CC11CO1
Rotational constants A, B, C (GHz): 2.30316, 1.46964, 1.07933
Dipole moment mu (Debye): 1.6118
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1171.7258
Zero-point vibrational energy (Hartree): 0.157227
Internal energy at 0 K (Hartree): -460.111225
Internal energy at 298.15 K (Hartree): -460.102064
Enthalpy at 298.15 K (Hartree): -460.101119
Free energy at 298.15 K (Hartree): -460.145563
Heat capacity at 298.15 K (cal/mol K): 33.707
Atomization energy at 0 K (kcal/mol): -1778.4395721341
Atomization energy at 298.15 K (kcal/mol): -1789.577229375
Atomization enthalpy at 298.15 K (kcal/mol): -1800.245509884
Atomization free energy at 298.15 K (kcal/mol): -1650.220030655