Molecule SMILES: CC1CN=CN1C(N)=O
Rotational constants A, B, C (GHz): 2.70223, 1.47412, 1.03509
Dipole moment mu (Debye): 1.6505
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1149.8059
Zero-point vibrational energy (Hartree): 0.149301
Internal energy at 0 K (Hartree): -435.326114
Internal energy at 298.15 K (Hartree): -435.317383
Enthalpy at 298.15 K (Hartree): -435.316439
Free energy at 298.15 K (Hartree): -435.359809
Heat capacity at 298.15 K (cal/mol K): 32.302
Atomization energy at 0 K (kcal/mol): -1740.480925215
Atomization energy at 298.15 K (kcal/mol): -1750.999231073
Atomization enthalpy at 298.15 K (kcal/mol): -1761.075143086
Atomization free energy at 298.15 K (kcal/mol): -1618.131102922