Molecule SMILES: CC1C2N1CC=CC2=O
Rotational constants A, B, C (GHz): 2.41128, 1.62682, 1.10215
Dipole moment mu (Debye): 3.471
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.1811
Electronic spatial extent r2 (Bohr^2): 1123.3961
Zero-point vibrational energy (Hartree): 0.148412
Internal energy at 0 K (Hartree): -401.958279
Internal energy at 298.15 K (Hartree): -401.950322
Enthalpy at 298.15 K (Hartree): -401.949378
Free energy at 298.15 K (Hartree): -401.990668
Heat capacity at 298.15 K (cal/mol K): 30.611
Atomization energy at 0 K (kcal/mol): -1807.212114802
Atomization energy at 298.15 K (kcal/mol): -1818.2173676441
Atomization enthalpy at 298.15 K (kcal/mol): -1828.293279657
Atomization free energy at 298.15 K (kcal/mol): -1684.6589795931