Molecule SMILES: N=C1OCC2C(C=O)C12
Rotational constants A, B, C (GHz): 2.67521, 1.36584, 1.20049
Dipole moment mu (Debye): 4.0019
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1073.2678
Zero-point vibrational energy (Hartree): 0.125292
Internal energy at 0 K (Hartree): -437.8977
Internal energy at 298.15 K (Hartree): -437.890127
Enthalpy at 298.15 K (Hartree): -437.889183
Free energy at 298.15 K (Hartree): -437.930176
Heat capacity at 298.15 K (cal/mol K): 28.373
Atomization energy at 0 K (kcal/mol): -1632.865014242
Atomization energy at 298.15 K (kcal/mol): -1642.3334975431
Atomization enthalpy at 298.15 K (kcal/mol): -1651.223417546
Atomization free energy at 298.15 K (kcal/mol): -1523.4814104161