Molecule SMILES: CC1NC(=O)C=C1N
Rotational constants A, B, C (GHz): 3.44258, 1.80558, 1.28148
Dipole moment mu (Debye): 5.9986
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 937.4212
Zero-point vibrational energy (Hartree): 0.131788
Internal energy at 0 K (Hartree): -379.979696
Internal energy at 298.15 K (Hartree): -379.971898
Enthalpy at 298.15 K (Hartree): -379.970954
Free energy at 298.15 K (Hartree): -380.011405
Heat capacity at 298.15 K (cal/mol K): 29.762
Atomization energy at 0 K (kcal/mol): -1575.895354659
Atomization energy at 298.15 K (kcal/mol): -1585.222020926
Atomization enthalpy at 298.15 K (kcal/mol): -1594.112568438
Atomization free energy at 298.15 K (kcal/mol): -1468.420005702