Molecule SMILES: CC1C2CN2C1C(N)=O
Rotational constants A, B, C (GHz): 2.41225, 1.65744, 1.17715
Dipole moment mu (Debye): 2.2488
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1084.546
Zero-point vibrational energy (Hartree): 0.159629
Internal energy at 0 K (Hartree): -419.196097
Internal energy at 298.15 K (Hartree): -419.187266
Enthalpy at 298.15 K (Hartree): -419.186321
Free energy at 298.15 K (Hartree): -419.229575
Heat capacity at 298.15 K (cal/mol K): 33.486
Atomization energy at 0 K (kcal/mol): -1807.4982589061
Atomization energy at 298.15 K (kcal/mol): -1818.8429941171
Atomization enthalpy at 298.15 K (kcal/mol): -1829.5112746261
Atomization free energy at 298.15 K (kcal/mol): -1678.6348931931