Molecule SMILES: C1C=CNC(=O)NC=C1
Rotational constants A, B, C (GHz): 2.61807, 1.60194, 1.09708
Dipole moment mu (Debye): 2.5093
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1088.4171
Zero-point vibrational energy (Hartree): 0.139231
Internal energy at 0 K (Hartree): -418.043183
Internal energy at 298.15 K (Hartree): -418.035332
Enthalpy at 298.15 K (Hartree): -418.034388
Free energy at 298.15 K (Hartree): -418.075865
Heat capacity at 298.15 K (cal/mol K): 30.005
Atomization energy at 0 K (kcal/mol): -1711.885967594
Atomization energy at 298.15 K (kcal/mol): -1722.0685561371
Atomization enthalpy at 298.15 K (kcal/mol): -1731.551472145
Atomization free energy at 298.15 K (kcal/mol): -1595.8940664891