Molecule SMILES: CC1C=CCN1C(N)=O
Rotational constants A, B, C (GHz): 2.61507, 1.50534, 1.03237
Dipole moment mu (Debye): 3.7618
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1164.5899
Zero-point vibrational energy (Hartree): 0.160229
Internal energy at 0 K (Hartree): -419.261306
Internal energy at 298.15 K (Hartree): -419.252419
Enthalpy at 298.15 K (Hartree): -419.251474
Free energy at 298.15 K (Hartree): -419.294828
Heat capacity at 298.15 K (cal/mol K): 33.528
Atomization energy at 0 K (kcal/mol): -1848.417493287
Atomization energy at 298.15 K (kcal/mol): -1859.727087994
Atomization enthalpy at 298.15 K (kcal/mol): -1870.395368503
Atomization free energy at 298.15 K (kcal/mol): -1719.5817379701