Molecule SMILES: CN=C1NC(=O)C=C1
Rotational constants A, B, C (GHz): 4.85706, 1.52606, 1.16976
Dipole moment mu (Debye): 1.6441
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0773
HOMO-LUMO gap (Hartree): 0.1816
Electronic spatial extent r2 (Bohr^2): 969.1284
Zero-point vibrational energy (Hartree): 0.107885
Internal energy at 0 K (Hartree): -378.775626
Internal energy at 298.15 K (Hartree): -378.768234
Enthalpy at 298.15 K (Hartree): -378.767289
Free energy at 298.15 K (Hartree): -378.807989
Heat capacity at 298.15 K (cal/mol K): 26.375
Atomization energy at 0 K (kcal/mol): -1448.182212943
Atomization energy at 298.15 K (kcal/mol): -1455.986542376
Atomization enthalpy at 298.15 K (kcal/mol): -1463.690470369
Atomization free energy at 298.15 K (kcal/mol): -1354.488216644