Molecule SMILES: CC1=CCNC(=O)C=C1
Rotational constants A, B, C (GHz): 3.10077, 1.2692, 0.98933
Dipole moment mu (Debye): 4.0994
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 1212.9807
Zero-point vibrational energy (Hartree): 0.149084
Internal energy at 0 K (Hartree): -401.997926
Internal energy at 298.15 K (Hartree): -401.989561
Enthalpy at 298.15 K (Hartree): -401.988617
Free energy at 298.15 K (Hartree): -402.030869
Heat capacity at 298.15 K (cal/mol K): 31.812
Atomization energy at 0 K (kcal/mol): -1832.090964125
Atomization energy at 298.15 K (kcal/mol): -1842.840193295
Atomization enthalpy at 298.15 K (kcal/mol): -1852.916105308
Atomization free energy at 298.15 K (kcal/mol): -1709.885468902