Molecule SMILES: CC1C=CC2C(CO)N12
Rotational constants A, B, C (GHz): 2.27391, 1.63308, 1.25523
Dipole moment mu (Debye): 1.1911
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1089.3924
Zero-point vibrational energy (Hartree): 0.171466
Internal energy at 0 K (Hartree): -403.116583
Internal energy at 298.15 K (Hartree): -403.108021
Enthalpy at 298.15 K (Hartree): -403.107077
Free energy at 298.15 K (Hartree): -403.149349
Heat capacity at 298.15 K (cal/mol K): 33.282
Atomization energy at 0 K (kcal/mol): -1906.2066796241
Atomization energy at 298.15 K (kcal/mol): -1918.6093950091
Atomization enthalpy at 298.15 K (kcal/mol): -1929.871299032
Atomization free energy at 298.15 K (kcal/mol): -1770.5191535361