Molecule SMILES: N=C1OC2CC2(O1)C=O
Rotational constants A, B, C (GHz): 4.17598, 1.24816, 1.08613
Dipole moment mu (Debye): 2.1442
Isotropic polarizability alpha (Bohr^3): 64.42
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1064.8435
Zero-point vibrational energy (Hartree): 0.100013
Internal energy at 0 K (Hartree): -473.826503
Internal energy at 298.15 K (Hartree): -473.819143
Enthalpy at 298.15 K (Hartree): -473.818198
Free energy at 298.15 K (Hartree): -473.858638
Heat capacity at 298.15 K (cal/mol K): 27.462
Atomization energy at 0 K (kcal/mol): -1451.8550231201
Atomization energy at 298.15 K (kcal/mol): -1459.679432841
Atomization enthalpy at 298.15 K (kcal/mol): -1467.382733325
Atomization free energy at 298.15 K (kcal/mol): -1355.372376825