Molecule SMILES: COCC12CC1C1OC21
Rotational constants A, B, C (GHz): 3.77583, 1.05903, 0.95869
Dipole moment mu (Debye): 2.2308
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1289.3539
Zero-point vibrational energy (Hartree): 0.157561
Internal energy at 0 K (Hartree): -422.929535
Internal energy at 298.15 K (Hartree): -422.921048
Enthalpy at 298.15 K (Hartree): -422.920104
Free energy at 298.15 K (Hartree): -422.963142
Heat capacity at 298.15 K (cal/mol K): 31.935
Atomization energy at 0 K (kcal/mol): -1801.1033146871
Atomization energy at 298.15 K (kcal/mol): -1812.664540503
Atomization enthalpy at 298.15 K (kcal/mol): -1823.333448521
Atomization free energy at 298.15 K (kcal/mol): -1672.681087801