Molecule SMILES: OC(C=O)C1CC1O
Rotational constants A, B, C (GHz): 4.21995, 1.39428, 1.22579
Dipole moment mu (Debye): 2.5365
Isotropic polarizability alpha (Bohr^3): 61.74
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 984.0552
Zero-point vibrational energy (Hartree): 0.128922
Internal energy at 0 K (Hartree): -420.860838
Internal energy at 298.15 K (Hartree): -420.852879
Enthalpy at 298.15 K (Hartree): -420.851935
Free energy at 298.15 K (Hartree): -420.893433
Heat capacity at 298.15 K (cal/mol K): 29.584
Atomization energy at 0 K (kcal/mol): -1525.5101470131
Atomization energy at 298.15 K (kcal/mol): -1534.735784331
Atomization enthalpy at 298.15 K (kcal/mol): -1543.626331843
Atomization free energy at 298.15 K (kcal/mol): -1418.694937524