Molecule SMILES: CC1(O)C(O)CCC1O
Rotational constants A, B, C (GHz): 2.19347, 1.57614, 1.17233
Dipole moment mu (Debye): 2.7031
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1132.3834
Zero-point vibrational energy (Hartree): 0.180958
Internal energy at 0 K (Hartree): -461.368931
Internal energy at 298.15 K (Hartree): -461.358891
Enthalpy at 298.15 K (Hartree): -461.357947
Free energy at 298.15 K (Hartree): -461.403181
Heat capacity at 298.15 K (cal/mol K): 38.094
Atomization energy at 0 K (kcal/mol): -1939.8097865741
Atomization energy at 298.15 K (kcal/mol): -1952.1729688921
Atomization enthalpy at 298.15 K (kcal/mol): -1964.0278689201
Atomization free energy at 298.15 K (kcal/mol): -1798.1640625311