Molecule SMILES: CC12CC3C4C1N4C3C2
Rotational constants A, B, C (GHz): 3.0317, 1.84399, 1.82319
Dipole moment mu (Debye): 1.8149
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 894.8426
Zero-point vibrational energy (Hartree): 0.174395
Internal energy at 0 K (Hartree): -365.990034
Internal energy at 298.15 K (Hartree): -365.983533
Enthalpy at 298.15 K (Hartree): -365.982588
Free energy at 298.15 K (Hartree): -366.020333
Heat capacity at 298.15 K (cal/mol K): 28.417
Atomization energy at 0 K (kcal/mol): -1963.471895946
Atomization energy at 298.15 K (kcal/mol): -1977.1685348891
Atomization enthalpy at 298.15 K (kcal/mol): -1988.429811403
Atomization free energy at 298.15 K (kcal/mol): -1826.4923288271