Molecule SMILES: O=CC1CC2(COC2)O1
Rotational constants A, B, C (GHz): 3.84187, 1.10894, 1.00627
Dipole moment mu (Debye): 3.7266
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1188.4121
Zero-point vibrational energy (Hartree): 0.134136
Internal energy at 0 K (Hartree): -458.922549
Internal energy at 298.15 K (Hartree): -458.914201
Enthalpy at 298.15 K (Hartree): -458.913256
Free energy at 298.15 K (Hartree): -458.957147
Heat capacity at 298.15 K (cal/mol K): 29.641
Atomization energy at 0 K (kcal/mol): -1660.3863039641
Atomization energy at 298.15 K (kcal/mol): -1670.2570205341
Atomization enthalpy at 298.15 K (kcal/mol): -1679.739309033
Atomization free energy at 298.15 K (kcal/mol): -1545.700876597