Molecule SMILES: CCC1(C)C(O)CC1O
Rotational constants A, B, C (GHz): 1.84031, 1.45945, 1.15389
Dipole moment mu (Debye): 1.2427
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1241.1646
Zero-point vibrational energy (Hartree): 0.203923
Internal energy at 0 K (Hartree): -425.417054
Internal energy at 298.15 K (Hartree): -425.406689
Enthalpy at 298.15 K (Hartree): -425.405745
Free energy at 298.15 K (Hartree): -425.45142
Heat capacity at 298.15 K (cal/mol K): 39.785
Atomization energy at 0 K (kcal/mol): -2106.3406350301
Atomization energy at 298.15 K (kcal/mol): -2120.27760992
Atomization enthalpy at 298.15 K (kcal/mol): -2133.3185019581
Atomization free energy at 298.15 K (kcal/mol): -1951.652763931