Molecule SMILES: CCCC1C(O)CC1O
Rotational constants A, B, C (GHz): 2.78296, 0.95539, 0.87128
Dipole moment mu (Debye): 2.5147
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1488.2493
Zero-point vibrational energy (Hartree): 0.204848
Internal energy at 0 K (Hartree): -425.416562
Internal energy at 298.15 K (Hartree): -425.406439
Enthalpy at 298.15 K (Hartree): -425.405495
Free energy at 298.15 K (Hartree): -425.451963
Heat capacity at 298.15 K (cal/mol K): 38.016
Atomization energy at 0 K (kcal/mol): -2106.0319006021
Atomization energy at 298.15 K (kcal/mol): -2120.12073267
Atomization enthalpy at 298.15 K (kcal/mol): -2133.161624708
Atomization free energy at 298.15 K (kcal/mol): -1951.993501318