Molecule SMILES: Cn1ccc(c1)NC=O
Rotational constants A, B, C (GHz): 5.50641, 0.91942, 0.79195
Dipole moment mu (Debye): 4.9965
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.194
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1400.8075
Zero-point vibrational energy (Hartree): 0.137078
Internal energy at 0 K (Hartree): -418.064821
Internal energy at 298.15 K (Hartree): -418.056138
Enthalpy at 298.15 K (Hartree): -418.055194
Free energy at 298.15 K (Hartree): -418.098944
Heat capacity at 298.15 K (cal/mol K): 31.301
Atomization energy at 0 K (kcal/mol): -1725.464007336
Atomization energy at 298.15 K (kcal/mol): -1735.124508391
Atomization enthalpy at 298.15 K (kcal/mol): -1744.607424399
Atomization free energy at 298.15 K (kcal/mol): -1610.3763467