Molecule SMILES: COC1C(O)C2OC12C
Rotational constants A, B, C (GHz): 2.39601, 1.55421, 1.1104
Dipole moment mu (Debye): 2.4224
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1147.5116
Zero-point vibrational energy (Hartree): 0.156867
Internal energy at 0 K (Hartree): -460.11429
Internal energy at 298.15 K (Hartree): -460.105038
Enthalpy at 298.15 K (Hartree): -460.104093
Free energy at 298.15 K (Hartree): -460.148049
Heat capacity at 298.15 K (cal/mol K): 34.245
Atomization energy at 0 K (kcal/mol): -1780.3628872191
Atomization energy at 298.15 K (kcal/mol): -1791.443441141
Atomization enthalpy at 298.15 K (kcal/mol): -1802.11172165
Atomization free energy at 298.15 K (kcal/mol): -1651.7800180291