Molecule SMILES: O=C1COC1CC1CC1
Rotational constants A, B, C (GHz): 3.87085, 0.91227, 0.79035
Dipole moment mu (Debye): 1.1309
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1450.8038
Zero-point vibrational energy (Hartree): 0.157915
Internal energy at 0 K (Hartree): -423.006312
Internal energy at 298.15 K (Hartree): -422.997502
Enthalpy at 298.15 K (Hartree): -422.996557
Free energy at 298.15 K (Hartree): -423.040977
Heat capacity at 298.15 K (cal/mol K): 32.124
Atomization energy at 0 K (kcal/mol): -1849.28157318
Atomization energy at 298.15 K (kcal/mol): -1860.640113589
Atomization enthalpy at 298.15 K (kcal/mol): -1871.308394098
Atomization free energy at 298.15 K (kcal/mol): -1721.523250816