Molecule SMILES: Cc1cc(c([nH]1)C)NC
Rotational constants A, B, C (GHz): 2.28194, 1.31503, 0.84872
Dipole moment mu (Debye): 1.4309
Isotropic polarizability alpha (Bohr^3): 89.99
HOMO energy (Hartree): -0.1584
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1410.7195
Zero-point vibrational energy (Hartree): 0.182088
Internal energy at 0 K (Hartree): -383.309625
Internal energy at 298.15 K (Hartree): -383.299227
Enthalpy at 298.15 K (Hartree): -383.298282
Free energy at 298.15 K (Hartree): -383.345282
Heat capacity at 298.15 K (cal/mol K): 37.365
Atomization energy at 0 K (kcal/mol): -2015.071333507
Atomization energy at 298.15 K (kcal/mol): -2027.210495112
Atomization enthalpy at 298.15 K (kcal/mol): -2039.064767631
Atomization free energy at 298.15 K (kcal/mol): -1874.460371805