Molecule SMILES: OC1C=C2CC3OC1C23
Rotational constants A, B, C (GHz): 3.33605, 1.75257, 1.51333
Dipole moment mu (Debye): 2.3593
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 900.1306
Zero-point vibrational energy (Hartree): 0.137675
Internal energy at 0 K (Hartree): -421.753763
Internal energy at 298.15 K (Hartree): -421.74723
Enthalpy at 298.15 K (Hartree): -421.746286
Free energy at 298.15 K (Hartree): -421.784376
Heat capacity at 298.15 K (cal/mol K): 27.38
Atomization energy at 0 K (kcal/mol): -1691.1474226531
Atomization energy at 298.15 K (kcal/mol): -1702.1576955671
Atomization enthalpy at 298.15 K (kcal/mol): -1711.640611575
Atomization free energy at 298.15 K (kcal/mol): -1574.217395593