Molecule SMILES: CC1CNC=C1C(N)=O
Rotational constants A, B, C (GHz): 2.55764, 1.37597, 0.95388
Dipole moment mu (Debye): 3.9357
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.1971
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1234.0837
Zero-point vibrational energy (Hartree): 0.160755
Internal energy at 0 K (Hartree): -419.255961
Internal energy at 298.15 K (Hartree): -419.246911
Enthalpy at 298.15 K (Hartree): -419.245967
Free energy at 298.15 K (Hartree): -419.289855
Heat capacity at 298.15 K (cal/mol K): 34.003
Atomization energy at 0 K (kcal/mol): -1845.0634576821
Atomization energy at 298.15 K (kcal/mol): -1856.2707684221
Atomization enthalpy at 298.15 K (kcal/mol): -1866.93967644
Atomization free energy at 298.15 K (kcal/mol): -1716.461135713