Molecule SMILES: Cn1cc(cc1N)C=O
Rotational constants A, B, C (GHz): 3.7407, 1.0663, 0.83641
Dipole moment mu (Debye): 5.7436
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 1328.7203
Zero-point vibrational energy (Hartree): 0.136599
Internal energy at 0 K (Hartree): -418.055959
Internal energy at 298.15 K (Hartree): -418.047051
Enthalpy at 298.15 K (Hartree): -418.046107
Free energy at 298.15 K (Hartree): -418.089653
Heat capacity at 298.15 K (cal/mol K): 32.289
Atomization energy at 0 K (kcal/mol): -1719.903022578
Atomization energy at 298.15 K (kcal/mol): -1729.4223341081
Atomization enthalpy at 298.15 K (kcal/mol): -1738.905250116
Atomization free energy at 298.15 K (kcal/mol): -1604.546160581