Molecule SMILES: Cn1cccc1NC=O
Rotational constants A, B, C (GHz): 3.05998, 1.37788, 1.07652
Dipole moment mu (Debye): 2.8824
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.201
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1123.0394
Zero-point vibrational energy (Hartree): 0.137213
Internal energy at 0 K (Hartree): -418.064466
Internal energy at 298.15 K (Hartree): -418.055933
Enthalpy at 298.15 K (Hartree): -418.054989
Free energy at 298.15 K (Hartree): -418.097996
Heat capacity at 298.15 K (cal/mol K): 31.083
Atomization energy at 0 K (kcal/mol): -1725.241241641
Atomization energy at 298.15 K (kcal/mol): -1734.995869046
Atomization enthalpy at 298.15 K (kcal/mol): -1744.478785054
Atomization free energy at 298.15 K (kcal/mol): -1609.7814681681