Molecule SMILES: Cc1c([nH]cc1NC)C
Rotational constants A, B, C (GHz): 3.06619, 1.18229, 0.86874
Dipole moment mu (Debye): 1.3122
Isotropic polarizability alpha (Bohr^3): 88.61
HOMO energy (Hartree): -0.1651
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1380.5571
Zero-point vibrational energy (Hartree): 0.18207
Internal energy at 0 K (Hartree): -383.309551
Internal energy at 298.15 K (Hartree): -383.299139
Enthalpy at 298.15 K (Hartree): -383.298195
Free energy at 298.15 K (Hartree): -383.344995
Heat capacity at 298.15 K (cal/mol K): 37.571
Atomization energy at 0 K (kcal/mol): -2015.024897841
Atomization energy at 298.15 K (kcal/mol): -2027.1552743201
Atomization enthalpy at 298.15 K (kcal/mol): -2039.010174348
Atomization free energy at 298.15 K (kcal/mol): -1874.280276722