Molecule SMILES: Cn1cc(cc1C=O)N
Rotational constants A, B, C (GHz): 2.54496, 1.32947, 0.87905
Dipole moment mu (Debye): 4.9363
Isotropic polarizability alpha (Bohr^3): 84.05
HOMO energy (Hartree): -0.1937
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.1558
Electronic spatial extent r2 (Bohr^2): 1273.2579
Zero-point vibrational energy (Hartree): 0.136393
Internal energy at 0 K (Hartree): -418.050906
Internal energy at 298.15 K (Hartree): -418.041872
Enthalpy at 298.15 K (Hartree): -418.040928
Free energy at 298.15 K (Hartree): -418.084947
Heat capacity at 298.15 K (cal/mol K): 32.573
Atomization energy at 0 K (kcal/mol): -1716.732219601
Atomization energy at 298.15 K (kcal/mol): -1726.172464997
Atomization enthalpy at 298.15 K (kcal/mol): -1735.655381005
Atomization free energy at 298.15 K (kcal/mol): -1601.593103227