Molecule SMILES: Cc1c(c(no1)O)N
Rotational constants A, B, C (GHz): 3.39047, 2.02449, 1.28405
Dipole moment mu (Debye): 2.2083
Isotropic polarizability alpha (Bohr^3): 60.62
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 896.1598
Zero-point vibrational energy (Hartree): 0.106965
Internal energy at 0 K (Hartree): -415.856551
Internal energy at 298.15 K (Hartree): -415.848537
Enthalpy at 298.15 K (Hartree): -415.847593
Free energy at 298.15 K (Hartree): -415.889356
Heat capacity at 298.15 K (cal/mol K): 28.396
Atomization energy at 0 K (kcal/mol): -1362.2875260051
Atomization energy at 298.15 K (kcal/mol): -1369.7009173311
Atomization enthalpy at 298.15 K (kcal/mol): -1377.4054728331
Atomization free energy at 298.15 K (kcal/mol): -1268.614865012