Molecule SMILES: O=CNC1C=CCC1=O
Rotational constants A, B, C (GHz): 3.13443, 1.16822, 0.94256
Dipole moment mu (Debye): 3.9499
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1223.4226
Zero-point vibrational energy (Hartree): 0.124217
Internal energy at 0 K (Hartree): -437.935987
Internal energy at 298.15 K (Hartree): -437.927688
Enthalpy at 298.15 K (Hartree): -437.926744
Free energy at 298.15 K (Hartree): -437.970399
Heat capacity at 298.15 K (cal/mol K): 29.84
Atomization energy at 0 K (kcal/mol): -1656.8904513251
Atomization energy at 298.15 K (kcal/mol): -1665.903363092
Atomization enthalpy at 298.15 K (kcal/mol): -1674.793283095
Atomization free energy at 298.15 K (kcal/mol): -1548.721704923