Molecule SMILES: CCCC1(O)CC(O)C1
Rotational constants A, B, C (GHz): 2.32668, 1.06702, 0.85783
Dipole moment mu (Debye): 0.415
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1469.9625
Zero-point vibrational energy (Hartree): 0.203778
Internal energy at 0 K (Hartree): -425.419335
Internal energy at 298.15 K (Hartree): -425.409006
Enthalpy at 298.15 K (Hartree): -425.408062
Free energy at 298.15 K (Hartree): -425.454467
Heat capacity at 298.15 K (cal/mol K): 39.122
Atomization energy at 0 K (kcal/mol): -2107.7719830591
Atomization energy at 298.15 K (kcal/mol): -2121.731548273
Atomization enthalpy at 298.15 K (kcal/mol): -2134.772440311
Atomization free energy at 298.15 K (kcal/mol): -1953.5647838541