Molecule SMILES: CCC1(CO)C(O)C1O
Rotational constants A, B, C (GHz): 1.85801, 1.38533, 1.06064
Dipole moment mu (Debye): 1.1915
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1260.3312
Zero-point vibrational energy (Hartree): 0.179969
Internal energy at 0 K (Hartree): -461.330035
Internal energy at 298.15 K (Hartree): -461.319456
Enthalpy at 298.15 K (Hartree): -461.318512
Free energy at 298.15 K (Hartree): -461.365452
Heat capacity at 298.15 K (cal/mol K): 38.903
Atomization energy at 0 K (kcal/mol): -1915.4021965101
Atomization energy at 298.15 K (kcal/mol): -1927.427151477
Atomization enthalpy at 298.15 K (kcal/mol): -1939.2820515051
Atomization free energy at 298.15 K (kcal/mol): -1774.48877547