Molecule SMILES: O=C1CCC2COC1C2
Rotational constants A, B, C (GHz): 2.65602, 1.71875, 1.43713
Dipole moment mu (Debye): 3.6306
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 978.1538
Zero-point vibrational energy (Hartree): 0.16245
Internal energy at 0 K (Hartree): -423.065108
Internal energy at 298.15 K (Hartree): -423.057939
Enthalpy at 298.15 K (Hartree): -423.056994
Free energy at 298.15 K (Hartree): -423.096629
Heat capacity at 298.15 K (cal/mol K): 28.84
Atomization energy at 0 K (kcal/mol): -1886.1765923441
Atomization energy at 298.15 K (kcal/mol): -1898.5648750221
Atomization enthalpy at 298.15 K (kcal/mol): -1909.233155531
Atomization free energy at 298.15 K (kcal/mol): -1756.4453816841