Molecule SMILES: Cc1c[nH]c(c1CO)N
Rotational constants A, B, C (GHz): 2.1327, 1.59894, 0.95305
Dipole moment mu (Debye): 2.5703
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.1699
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1232.4108
Zero-point vibrational energy (Hartree): 0.160164
Internal energy at 0 K (Hartree): -419.23999
Internal energy at 298.15 K (Hartree): -419.230456
Enthalpy at 298.15 K (Hartree): -419.229512
Free energy at 298.15 K (Hartree): -419.273929
Heat capacity at 298.15 K (cal/mol K): 35.701
Atomization energy at 0 K (kcal/mol): -1835.041511443
Atomization energy at 298.15 K (kcal/mol): -1845.945107827
Atomization enthalpy at 298.15 K (kcal/mol): -1856.614015845
Atomization free energy at 298.15 K (kcal/mol): -1706.467427379