Molecule SMILES: CC1CN1C(N)=O
Rotational constants A, B, C (GHz): 4.39168, 2.35613, 1.76133
Dipole moment mu (Debye): 3.2097
Isotropic polarizability alpha (Bohr^3): 58.11
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0445
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 733.8474
Zero-point vibrational energy (Hartree): 0.125231
Internal energy at 0 K (Hartree): -341.851538
Internal energy at 298.15 K (Hartree): -341.844167
Enthalpy at 298.15 K (Hartree): -341.843223
Free energy at 298.15 K (Hartree): -341.882845
Heat capacity at 298.15 K (cal/mol K): 26.881
Atomization energy at 0 K (kcal/mol): -1399.323107185
Atomization energy at 298.15 K (kcal/mol): -1408.0285395421
Atomization enthalpy at 298.15 K (kcal/mol): -1416.326718558
Atomization free energy at 298.15 K (kcal/mol): -1300.722618015