Molecule SMILES: COCC1CC1C(C)O
Rotational constants A, B, C (GHz): 3.46484, 0.78456, 0.70731
Dipole moment mu (Debye): 1.3022
Isotropic polarizability alpha (Bohr^3): 83.72
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1705.6873
Zero-point vibrational energy (Hartree): 0.20358
Internal energy at 0 K (Hartree): -425.398911
Internal energy at 298.15 K (Hartree): -425.388136
Enthalpy at 298.15 K (Hartree): -425.387191
Free energy at 298.15 K (Hartree): -425.435479
Heat capacity at 298.15 K (cal/mol K): 38.9
Atomization energy at 0 K (kcal/mol): -2094.9557392431
Atomization energy at 298.15 K (kcal/mol): -2108.635435443
Atomization enthalpy at 298.15 K (kcal/mol): -2121.675699972
Atomization free energy at 298.15 K (kcal/mol): -1941.6496429621