Molecule SMILES: COCC1C(C)CC1O
Rotational constants A, B, C (GHz): 2.34033, 1.1629, 0.86946
Dipole moment mu (Debye): 2.2272
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 1429.7622
Zero-point vibrational energy (Hartree): 0.20469
Internal energy at 0 K (Hartree): -425.406376
Internal energy at 298.15 K (Hartree): -425.396204
Enthalpy at 298.15 K (Hartree): -425.39526
Free energy at 298.15 K (Hartree): -425.441491
Heat capacity at 298.15 K (cal/mol K): 37.731
Atomization energy at 0 K (kcal/mol): -2099.6400939281
Atomization energy at 298.15 K (kcal/mol): -2113.6981780551
Atomization enthalpy at 298.15 K (kcal/mol): -2126.739070093
Atomization free energy at 298.15 K (kcal/mol): -1945.42222707