Molecule SMILES: Cn1ccc(c1N)C=O
Rotational constants A, B, C (GHz): 3.37856, 1.22736, 0.90731
Dipole moment mu (Debye): 6.124
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.1998
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.1842
Electronic spatial extent r2 (Bohr^2): 1239.3384
Zero-point vibrational energy (Hartree): 0.136503
Internal energy at 0 K (Hartree): -418.056838
Internal energy at 298.15 K (Hartree): -418.047953
Enthalpy at 298.15 K (Hartree): -418.047009
Free energy at 298.15 K (Hartree): -418.090376
Heat capacity at 298.15 K (cal/mol K): 32.373
Atomization energy at 0 K (kcal/mol): -1720.4546029891
Atomization energy at 298.15 K (kcal/mol): -1729.9883472261
Atomization enthalpy at 298.15 K (kcal/mol): -1739.471263234
Atomization free energy at 298.15 K (kcal/mol): -1604.999849588