Molecule SMILES: Cc1c(n[nH]n1)N(C)C
Rotational constants A, B, C (GHz): 2.56491, 1.50568, 1.00749
Dipole moment mu (Debye): 1.0417
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1198.4566
Zero-point vibrational energy (Hartree): 0.160132
Internal energy at 0 K (Hartree): -415.38904
Internal energy at 298.15 K (Hartree): -415.379733
Enthalpy at 298.15 K (Hartree): -415.378788
Free energy at 298.15 K (Hartree): -415.423122
Heat capacity at 298.15 K (cal/mol K): 33.706
Atomization energy at 0 K (kcal/mol): -1767.696618054
Atomization energy at 298.15 K (kcal/mol): -1778.742031472
Atomization enthalpy at 298.15 K (kcal/mol): -1789.410311981
Atomization free energy at 298.15 K (kcal/mol): -1638.852077611