Molecule SMILES: CC12CC3C4C1C2CN34
Rotational constants A, B, C (GHz): 3.18421, 1.7932, 1.58416
Dipole moment mu (Debye): 1.6909
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0924
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 937.3802
Zero-point vibrational energy (Hartree): 0.174471
Internal energy at 0 K (Hartree): -366.007975
Internal energy at 298.15 K (Hartree): -366.001213
Enthalpy at 298.15 K (Hartree): -366.000269
Free energy at 298.15 K (Hartree): -366.038562
Heat capacity at 298.15 K (cal/mol K): 28.878
Atomization energy at 0 K (kcal/mol): -1974.730034915
Atomization energy at 298.15 K (kcal/mol): -1988.2628940091
Atomization enthalpy at 298.15 K (kcal/mol): -1999.524798032
Atomization free energy at 298.15 K (kcal/mol): -1837.9311903881