Molecule SMILES: CC1C2NC2C1C(N)=O
Rotational constants A, B, C (GHz): 2.47715, 1.56095, 1.14427
Dipole moment mu (Debye): 3.5256
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1109.5077
Zero-point vibrational energy (Hartree): 0.159552
Internal energy at 0 K (Hartree): -419.192521
Internal energy at 298.15 K (Hartree): -419.183653
Enthalpy at 298.15 K (Hartree): -419.182709
Free energy at 298.15 K (Hartree): -419.226561
Heat capacity at 298.15 K (cal/mol K): 33.664
Atomization energy at 0 K (kcal/mol): -1805.2542867221
Atomization energy at 298.15 K (kcal/mol): -1816.5758041001
Atomization enthalpy at 298.15 K (kcal/mol): -1827.244712118
Atomization free energy at 298.15 K (kcal/mol): -1676.7435810671