Molecule SMILES: O=CC1=CCC2OC12
Rotational constants A, B, C (GHz): 4.51997, 1.68116, 1.3255
Dipole moment mu (Debye): 4.0482
Isotropic polarizability alpha (Bohr^3): 65.17
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0661
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 885.2871
Zero-point vibrational energy (Hartree): 0.107304
Internal energy at 0 K (Hartree): -382.539256
Internal energy at 298.15 K (Hartree): -382.532724
Enthalpy at 298.15 K (Hartree): -382.53178
Free energy at 298.15 K (Hartree): -382.57012
Heat capacity at 298.15 K (cal/mol K): 24.427
Atomization energy at 0 K (kcal/mol): -1460.7330204521
Atomization energy at 298.15 K (kcal/mol): -1469.077635134
Atomization enthalpy at 298.15 K (kcal/mol): -1476.782190636
Atomization free energy at 298.15 K (kcal/mol): -1366.458578328