Molecule SMILES: O=C1CC(O1)C1CO1
Rotational constants A, B, C (GHz): 4.71326, 1.4948, 1.41404
Dipole moment mu (Debye): 4.3577
Isotropic polarizability alpha (Bohr^3): 57.47
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 888.1498
Zero-point vibrational energy (Hartree): 0.107015
Internal energy at 0 K (Hartree): -419.676333
Internal energy at 298.15 K (Hartree): -419.669475
Enthalpy at 298.15 K (Hartree): -419.66853
Free energy at 298.15 K (Hartree): -419.708024
Heat capacity at 298.15 K (cal/mol K): 24.806
Atomization energy at 0 K (kcal/mol): -1410.0742188821
Atomization energy at 298.15 K (kcal/mol): -1418.213638121
Atomization enthalpy at 298.15 K (kcal/mol): -1425.917566114
Atomization free energy at 298.15 K (kcal/mol): -1316.0627030291