Molecule SMILES: C1C23CC=CC12C1NC31
Rotational constants A, B, C (GHz): 3.68523, 1.6443, 1.55122
Dipole moment mu (Debye): 1.65
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.1923
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 918.5409
Zero-point vibrational energy (Hartree): 0.149892
Internal energy at 0 K (Hartree): -364.721107
Internal energy at 298.15 K (Hartree): -364.714594
Enthalpy at 298.15 K (Hartree): -364.71365
Free energy at 298.15 K (Hartree): -364.751422
Heat capacity at 298.15 K (cal/mol K): 28.118
Atomization energy at 0 K (kcal/mol): -1795.0604030171
Atomization energy at 298.15 K (kcal/mol): -1806.9724063641
Atomization enthalpy at 298.15 K (kcal/mol): -1817.048318377
Atomization free energy at 298.15 K (kcal/mol): -1671.4618378141