Molecule SMILES: CC1=CNC(=O)CC=C1
Rotational constants A, B, C (GHz): 3.36108, 1.26335, 0.98147
Dipole moment mu (Debye): 3.1877
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 1206.4625
Zero-point vibrational energy (Hartree): 0.149317
Internal energy at 0 K (Hartree): -402.008714
Internal energy at 298.15 K (Hartree): -402.000544
Enthalpy at 298.15 K (Hartree): -401.9996
Free energy at 298.15 K (Hartree): -402.041278
Heat capacity at 298.15 K (cal/mol K): 31.51
Atomization energy at 0 K (kcal/mol): -1838.860531217
Atomization energy at 298.15 K (kcal/mol): -1849.732124642
Atomization enthalpy at 298.15 K (kcal/mol): -1859.808036655
Atomization free energy at 298.15 K (kcal/mol): -1716.417210083