Molecule SMILES: CCC1(CO)CO1
Rotational constants A, B, C (GHz): 2.94296, 2.71044, 1.78572
Dipole moment mu (Debye): 1.8786
Isotropic polarizability alpha (Bohr^3): 59.78
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 774.9516
Zero-point vibrational energy (Hartree): 0.147284
Internal energy at 0 K (Hartree): -346.832352
Internal energy at 298.15 K (Hartree): -346.824437
Enthalpy at 298.15 K (Hartree): -346.823493
Free energy at 298.15 K (Hartree): -346.864605
Heat capacity at 298.15 K (cal/mol K): 28.609
Atomization energy at 0 K (kcal/mol): -1547.8162094361
Atomization energy at 298.15 K (kcal/mol): -1557.958009894
Atomization enthalpy at 298.15 K (kcal/mol): -1567.44218092
Atomization free energy at 298.15 K (kcal/mol): -1436.798572174