Molecule SMILES: CNC1C(=O)C=CC1=O
Rotational constants A, B, C (GHz): 2.25372, 1.67138, 0.9942
Dipole moment mu (Debye): 1.9312
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0939
HOMO-LUMO gap (Hartree): 0.1232
Electronic spatial extent r2 (Bohr^2): 1143.9677
Zero-point vibrational energy (Hartree): 0.123989
Internal energy at 0 K (Hartree): -437.913806
Internal energy at 298.15 K (Hartree): -437.9053
Enthalpy at 298.15 K (Hartree): -437.904356
Free energy at 298.15 K (Hartree): -437.947642
Heat capacity at 298.15 K (cal/mol K): 30.583
Atomization energy at 0 K (kcal/mol): -1642.9716741961
Atomization energy at 298.15 K (kcal/mol): -1651.8546916
Atomization enthalpy at 298.15 K (kcal/mol): -1660.744611603
Atomization free energy at 298.15 K (kcal/mol): -1534.44148261