Molecule SMILES: CNC1C=CC(=O)C1=O
Rotational constants A, B, C (GHz): 3.32618, 1.19637, 0.9157
Dipole moment mu (Debye): 5.5854
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): -0.0924
HOMO-LUMO gap (Hartree): 0.1331
Electronic spatial extent r2 (Bohr^2): 1237.7323
Zero-point vibrational energy (Hartree): 0.123773
Internal energy at 0 K (Hartree): -437.901265
Internal energy at 298.15 K (Hartree): -437.892681
Enthalpy at 298.15 K (Hartree): -437.891737
Free energy at 298.15 K (Hartree): -437.935313
Heat capacity at 298.15 K (cal/mol K): 30.706
Atomization energy at 0 K (kcal/mol): -1635.1020838271
Atomization energy at 298.15 K (kcal/mol): -1643.936155529
Atomization enthalpy at 298.15 K (kcal/mol): -1652.826075532
Atomization free energy at 298.15 K (kcal/mol): -1526.704924149