Molecule SMILES: CC1C=CC(=O)N1C
Rotational constants A, B, C (GHz): 3.07262, 2.15214, 1.37734
Dipole moment mu (Debye): 4.137
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 908.1768
Zero-point vibrational energy (Hartree): 0.142654
Internal energy at 0 K (Hartree): -363.916404
Internal energy at 298.15 K (Hartree): -363.908494
Enthalpy at 298.15 K (Hartree): -363.90755
Free energy at 298.15 K (Hartree): -363.94853
Heat capacity at 298.15 K (cal/mol K): 29.019
Atomization energy at 0 K (kcal/mol): -1684.7832263751
Atomization energy at 298.15 K (kcal/mol): -1694.9287918871
Atomization enthalpy at 298.15 K (kcal/mol): -1704.412335404
Atomization free energy at 298.15 K (kcal/mol): -1571.1921747041