Molecule SMILES: COC12CC1C(O)C2O
Rotational constants A, B, C (GHz): 3.01209, 1.29123, 1.08202
Dipole moment mu (Debye): 0.8678
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1163.9391
Zero-point vibrational energy (Hartree): 0.157569
Internal energy at 0 K (Hartree): -460.112512
Internal energy at 298.15 K (Hartree): -460.103218
Enthalpy at 298.15 K (Hartree): -460.102274
Free energy at 298.15 K (Hartree): -460.146584
Heat capacity at 298.15 K (cal/mol K): 34.543
Atomization energy at 0 K (kcal/mol): -1779.2471762171
Atomization energy at 298.15 K (kcal/mol): -1790.3013747611
Atomization enthalpy at 298.15 K (kcal/mol): -1800.970282779
Atomization free energy at 298.15 K (kcal/mol): -1650.860717344