Molecule SMILES: CC12OC1C1OCC=C21
Rotational constants A, B, C (GHz): 3.78686, 1.42224, 1.21182
Dipole moment mu (Debye): 2.3724
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1047.7454
Zero-point vibrational energy (Hartree): 0.135357
Internal energy at 0 K (Hartree): -421.754729
Internal energy at 298.15 K (Hartree): -421.747213
Enthalpy at 298.15 K (Hartree): -421.746269
Free energy at 298.15 K (Hartree): -421.786539
Heat capacity at 298.15 K (cal/mol K): 29.108
Atomization energy at 0 K (kcal/mol): -1691.7535963471
Atomization energy at 298.15 K (kcal/mol): -1702.147027914
Atomization enthalpy at 298.15 K (kcal/mol): -1711.629943922
Atomization free energy at 298.15 K (kcal/mol): -1575.57469756