Molecule SMILES: OC1C2OC1C1CC2C1
Rotational constants A, B, C (GHz): 3.48365, 1.55797, 1.49747
Dipole moment mu (Debye): 1.6318
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 952.4329
Zero-point vibrational energy (Hartree): 0.162984
Internal energy at 0 K (Hartree): -422.962032
Internal energy at 298.15 K (Hartree): -422.955667
Enthalpy at 298.15 K (Hartree): -422.954723
Free energy at 298.15 K (Hartree): -422.992309
Heat capacity at 298.15 K (cal/mol K): 28.064
Atomization energy at 0 K (kcal/mol): -1821.4954746601
Atomization energy at 298.15 K (kcal/mol): -1834.388274574
Atomization enthalpy at 298.15 K (kcal/mol): -1845.057182592
Atomization free energy at 298.15 K (kcal/mol): -1690.983642804