Molecule SMILES: Cc1ccc(oc1=O)N
Rotational constants A, B, C (GHz): 3.18935, 1.39482, 0.97683
Dipole moment mu (Debye): 4.8398
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.1678
Electronic spatial extent r2 (Bohr^2): 1164.0409
Zero-point vibrational energy (Hartree): 0.124487
Internal energy at 0 K (Hartree): -437.9639
Internal energy at 298.15 K (Hartree): -437.95558
Enthalpy at 298.15 K (Hartree): -437.954636
Free energy at 298.15 K (Hartree): -437.996566
Heat capacity at 298.15 K (cal/mol K): 31.561
Atomization energy at 0 K (kcal/mol): -1674.4061100421
Atomization energy at 298.15 K (kcal/mol): -1683.4058441201
Atomization enthalpy at 298.15 K (kcal/mol): -1692.295764123
Atomization free energy at 298.15 K (kcal/mol): -1565.141732926