Molecule SMILES: CC1C2CN1C2C(N)=O
Rotational constants A, B, C (GHz): 3.28968, 1.22144, 1.03548
Dipole moment mu (Debye): 4.2221
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1206.4748
Zero-point vibrational energy (Hartree): 0.159459
Internal energy at 0 K (Hartree): -419.154008
Internal energy at 298.15 K (Hartree): -419.145059
Enthalpy at 298.15 K (Hartree): -419.144115
Free energy at 298.15 K (Hartree): -419.188497
Heat capacity at 298.15 K (cal/mol K): 33.201
Atomization energy at 0 K (kcal/mol): -1781.087032605
Atomization energy at 298.15 K (kcal/mol): -1792.3577217541
Atomization enthalpy at 298.15 K (kcal/mol): -1803.026629772
Atomization free energy at 298.15 K (kcal/mol): -1652.858078491