Molecule SMILES: CC12OCC1C1CC21O
Rotational constants A, B, C (GHz): 2.49371, 1.8681, 1.37944
Dipole moment mu (Debye): 0.7516
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 992.0778
Zero-point vibrational energy (Hartree): 0.158344
Internal energy at 0 K (Hartree): -422.967068
Internal energy at 298.15 K (Hartree): -422.958933
Enthalpy at 298.15 K (Hartree): -422.957988
Free energy at 298.15 K (Hartree): -422.999039
Heat capacity at 298.15 K (cal/mol K): 32.584
Atomization energy at 0 K (kcal/mol): -1824.6556099841
Atomization energy at 298.15 K (kcal/mol): -1836.437718968
Atomization enthalpy at 298.15 K (kcal/mol): -1847.105999477
Atomization free energy at 298.15 K (kcal/mol): -1695.206778374