Molecule SMILES: N=COCC1C2CC1O2
Rotational constants A, B, C (GHz): 5.67324, 0.73094, 0.72103
Dipole moment mu (Debye): 3.9155
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1576.9668
Zero-point vibrational energy (Hartree): 0.147047
Internal energy at 0 K (Hartree): -438.996913
Internal energy at 298.15 K (Hartree): -438.98847
Enthalpy at 298.15 K (Hartree): -438.987526
Free energy at 298.15 K (Hartree): -439.03206
Heat capacity at 298.15 K (cal/mol K): 30.321
Atomization energy at 0 K (kcal/mol): -1694.7794447451
Atomization energy at 298.15 K (kcal/mol): -1705.4791007041
Atomization enthalpy at 298.15 K (kcal/mol): -1715.555012717
Atomization free energy at 298.15 K (kcal/mol): -1573.700955686