Molecule SMILES: C1CN(C=C1)C(=O)N
Rotational constants A, B, C (GHz): 4.59436, 1.59493, 1.20838
Dipole moment mu (Debye): 3.1634
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 964.499
Zero-point vibrational energy (Hartree): 0.132584
Internal energy at 0 K (Hartree): -379.972048
Internal energy at 298.15 K (Hartree): -379.964451
Enthalpy at 298.15 K (Hartree): -379.963507
Free energy at 298.15 K (Hartree): -380.004355
Heat capacity at 298.15 K (cal/mol K): 27.945
Atomization energy at 0 K (kcal/mol): -1571.096165827
Atomization energy at 298.15 K (kcal/mol): -1580.548961403
Atomization enthalpy at 298.15 K (kcal/mol): -1589.439508915
Atomization free energy at 298.15 K (kcal/mol): -1463.996067252