Molecule SMILES: ON=C1C2OC2CC1=O
Rotational constants A, B, C (GHz): 2.96179, 1.52003, 1.08863
Dipole moment mu (Debye): 2.6412
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0744
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 1044.6637
Zero-point vibrational energy (Hartree): 0.1003
Internal energy at 0 K (Hartree): -473.777538
Internal energy at 298.15 K (Hartree): -473.770117
Enthalpy at 298.15 K (Hartree): -473.769173
Free energy at 298.15 K (Hartree): -473.809722
Heat capacity at 298.15 K (cal/mol K): 27.973
Atomization energy at 0 K (kcal/mol): -1421.129044935
Atomization energy at 298.15 K (kcal/mol): -1428.915176607
Atomization enthalpy at 298.15 K (kcal/mol): -1436.6191046
Atomization free energy at 298.15 K (kcal/mol): -1324.677146581