Molecule SMILES: CCCC1(C)C(O)C1O
Rotational constants A, B, C (GHz): 2.13819, 1.08592, 0.9599
Dipole moment mu (Debye): 1.9409
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1424.1674
Zero-point vibrational energy (Hartree): 0.203323
Internal energy at 0 K (Hartree): -425.409499
Internal energy at 298.15 K (Hartree): -425.398702
Enthalpy at 298.15 K (Hartree): -425.397758
Free energy at 298.15 K (Hartree): -425.445049
Heat capacity at 298.15 K (cal/mol K): 40.168
Atomization energy at 0 K (kcal/mol): -2101.5998045351
Atomization energy at 298.15 K (kcal/mol): -2115.2656955371
Atomization enthalpy at 298.15 K (kcal/mol): -2128.3065875751
Atomization free energy at 298.15 K (kcal/mol): -1947.6549040921