Molecule SMILES: N=C1CC(=O)C2CC2O1
Rotational constants A, B, C (GHz): 2.4359, 1.74964, 1.14624
Dipole moment mu (Debye): 3.8823
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1040.1148
Zero-point vibrational energy (Hartree): 0.125094
Internal energy at 0 K (Hartree): -437.903452
Internal energy at 298.15 K (Hartree): -437.896002
Enthalpy at 298.15 K (Hartree): -437.895058
Free energy at 298.15 K (Hartree): -437.93585
Heat capacity at 298.15 K (cal/mol K): 28.648
Atomization energy at 0 K (kcal/mol): -1636.4744460101
Atomization energy at 298.15 K (kcal/mol): -1646.020112918
Atomization enthalpy at 298.15 K (kcal/mol): -1654.910032921
Atomization free energy at 298.15 K (kcal/mol): -1527.041896482