Molecule SMILES: CCCC1(CO)CC1O
Rotational constants A, B, C (GHz): 1.67915, 1.30267, 0.84006
Dipole moment mu (Debye): 1.2126
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1473.3466
Zero-point vibrational energy (Hartree): 0.203438
Internal energy at 0 K (Hartree): -425.406367
Internal energy at 298.15 K (Hartree): -425.395381
Enthalpy at 298.15 K (Hartree): -425.394437
Free energy at 298.15 K (Hartree): -425.442915
Heat capacity at 298.15 K (cal/mol K): 39.984
Atomization energy at 0 K (kcal/mol): -2099.6344463471
Atomization energy at 298.15 K (kcal/mol): -2113.1817381481
Atomization enthalpy at 298.15 K (kcal/mol): -2126.222630186
Atomization free energy at 298.15 K (kcal/mol): -1946.3157998861