Molecule SMILES: CC1(CCOC1)C
Rotational constants A, B, C (GHz): 4.03703, 2.21795, 2.1344
Dipole moment mu (Debye): 1.4972
Isotropic polarizability alpha (Bohr^3): 66.33
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 751.5983
Zero-point vibrational energy (Hartree): 0.17205
Internal energy at 0 K (Hartree): -310.932716
Internal energy at 298.15 K (Hartree): -310.925095
Enthalpy at 298.15 K (Hartree): -310.924151
Free energy at 298.15 K (Hartree): -310.964626
Heat capacity at 298.15 K (cal/mol K): 28.45
Atomization energy at 0 K (kcal/mol): -1747.1287555611
Atomization energy at 298.15 K (kcal/mol): -1759.232776662
Atomization enthalpy at 298.15 K (kcal/mol): -1769.902939698
Atomization free energy at 298.15 K (kcal/mol): -1622.7809446121