Molecule SMILES: CC1C2CN2C=CC1=O
Rotational constants A, B, C (GHz): 2.51498, 1.79344, 1.16622
Dipole moment mu (Debye): 2.7439
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1053.6429
Zero-point vibrational energy (Hartree): 0.14882
Internal energy at 0 K (Hartree): -401.95538
Internal energy at 298.15 K (Hartree): -401.9475
Enthalpy at 298.15 K (Hartree): -401.946556
Free energy at 298.15 K (Hartree): -401.987985
Heat capacity at 298.15 K (cal/mol K): 30.376
Atomization energy at 0 K (kcal/mol): -1805.392966211
Atomization energy at 298.15 K (kcal/mol): -1816.4465372461
Atomization enthalpy at 298.15 K (kcal/mol): -1826.522449259
Atomization free energy at 298.15 K (kcal/mol): -1682.975372946