Molecule SMILES: CC1CN=C(N)N1C=O
Rotational constants A, B, C (GHz): 2.37747, 1.62208, 1.07445
Dipole moment mu (Debye): 2.1905
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1130.1932
Zero-point vibrational energy (Hartree): 0.149177
Internal energy at 0 K (Hartree): -435.32493
Internal energy at 298.15 K (Hartree): -435.316316
Enthalpy at 298.15 K (Hartree): -435.315372
Free energy at 298.15 K (Hartree): -435.358207
Heat capacity at 298.15 K (cal/mol K): 32.289
Atomization energy at 0 K (kcal/mol): -1739.737954559
Atomization energy at 298.15 K (kcal/mol): -1750.32967897
Atomization enthalpy at 298.15 K (kcal/mol): -1760.405590983
Atomization free energy at 298.15 K (kcal/mol): -1617.125833504