Molecule SMILES: CCC1OC(CO)C1O
Rotational constants A, B, C (GHz): 2.12522, 1.22297, 0.94161
Dipole moment mu (Debye): 2.8246
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1348.2024
Zero-point vibrational energy (Hartree): 0.180956
Internal energy at 0 K (Hartree): -461.340218
Internal energy at 298.15 K (Hartree): -461.330068
Enthalpy at 298.15 K (Hartree): -461.329124
Free energy at 298.15 K (Hartree): -461.376074
Heat capacity at 298.15 K (cal/mol K): 36.666
Atomization energy at 0 K (kcal/mol): -1921.7921206571
Atomization energy at 298.15 K (kcal/mol): -1934.0862769851
Atomization enthalpy at 298.15 K (kcal/mol): -1945.941177013
Atomization free energy at 298.15 K (kcal/mol): -1781.1541760681