Molecule SMILES: CC1=CC2CC1C(=N)O2
Rotational constants A, B, C (GHz): 2.48046, 1.81676, 1.38692
Dipole moment mu (Debye): 2.926
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 997.1327
Zero-point vibrational energy (Hartree): 0.149989
Internal energy at 0 K (Hartree): -401.971367
Internal energy at 298.15 K (Hartree): -401.964083
Enthalpy at 298.15 K (Hartree): -401.963139
Free energy at 298.15 K (Hartree): -402.002911
Heat capacity at 298.15 K (cal/mol K): 29.278
Atomization energy at 0 K (kcal/mol): -1815.4249525941
Atomization energy at 298.15 K (kcal/mol): -1826.8525189931
Atomization enthalpy at 298.15 K (kcal/mol): -1836.928431006
Atomization free energy at 298.15 K (kcal/mol): -1692.3415722801