Molecule SMILES: OC1C2OC2C1C1CC1
Rotational constants A, B, C (GHz): 2.99826, 1.29053, 1.05517
Dipole moment mu (Debye): 1.762
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1178.5891
Zero-point vibrational energy (Hartree): 0.159106
Internal energy at 0 K (Hartree): -422.965321
Internal energy at 298.15 K (Hartree): -422.957122
Enthalpy at 298.15 K (Hartree): -422.956178
Free energy at 298.15 K (Hartree): -422.998694
Heat capacity at 298.15 K (cal/mol K): 31.561
Atomization energy at 0 K (kcal/mol): -1823.5593517611
Atomization energy at 298.15 K (kcal/mol): -1835.301300169
Atomization enthalpy at 298.15 K (kcal/mol): -1845.970208187
Atomization free energy at 298.15 K (kcal/mol): -1694.990287769