Molecule SMILES: CC12CC1N1C=CC=C21
Rotational constants A, B, C (GHz): 3.79882, 1.48138, 1.23952
Dipole moment mu (Debye): 1.8356
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.1971
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1043.7071
Zero-point vibrational energy (Hartree): 0.149373
Internal energy at 0 K (Hartree): -364.787425
Internal energy at 298.15 K (Hartree): -364.780127
Enthalpy at 298.15 K (Hartree): -364.779183
Free energy at 298.15 K (Hartree): -364.818831
Heat capacity at 298.15 K (cal/mol K): 29.382
Atomization energy at 0 K (kcal/mol): -1836.675544879
Atomization energy at 298.15 K (kcal/mol): -1848.094953661
Atomization enthalpy at 298.15 K (kcal/mol): -1858.170865674
Atomization free energy at 298.15 K (kcal/mol): -1713.761591995