Molecule SMILES: C1OC1C1C2CC1OC2
Rotational constants A, B, C (GHz): 4.10592, 1.17793, 1.15862
Dipole moment mu (Debye): 1.756
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1125.0731
Zero-point vibrational energy (Hartree): 0.160848
Internal energy at 0 K (Hartree): -422.970215
Internal energy at 298.15 K (Hartree): -422.962909
Enthalpy at 298.15 K (Hartree): -422.961965
Free energy at 298.15 K (Hartree): -423.00246
Heat capacity at 298.15 K (cal/mol K): 28.858
Atomization energy at 0 K (kcal/mol): -1826.6303808071
Atomization energy at 298.15 K (kcal/mol): -1838.9326947521
Atomization enthalpy at 298.15 K (kcal/mol): -1849.60160277
Atomization free energy at 298.15 K (kcal/mol): -1697.353486663