Molecule SMILES: CC1N=C2CCN2C1=O
Rotational constants A, B, C (GHz): 2.96714, 1.56173, 1.10291
Dipole moment mu (Debye): 3.3097
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1093.8702
Zero-point vibrational energy (Hartree): 0.137145
Internal energy at 0 K (Hartree): -418.033062
Internal energy at 298.15 K (Hartree): -418.025084
Enthalpy at 298.15 K (Hartree): -418.02414
Free energy at 298.15 K (Hartree): -418.066036
Heat capacity at 298.15 K (cal/mol K): 29.382
Atomization energy at 0 K (kcal/mol): -1705.534949005
Atomization energy at 298.15 K (kcal/mol): -1715.637843905
Atomization enthalpy at 298.15 K (kcal/mol): -1725.120759913
Atomization free energy at 298.15 K (kcal/mol): -1589.726280528