Molecule SMILES: CC12CC3C(C1C#N)N23
Rotational constants A, B, C (GHz): 2.6581, 1.62791, 1.34501
Dipole moment mu (Debye): 2.4479
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 999.844
Zero-point vibrational energy (Hartree): 0.136929
Internal energy at 0 K (Hartree): -380.835686
Internal energy at 298.15 K (Hartree): -380.828112
Enthalpy at 298.15 K (Hartree): -380.827168
Free energy at 298.15 K (Hartree): -380.867609
Heat capacity at 298.15 K (cal/mol K): 29.34
Atomization energy at 0 K (kcal/mol): -1718.3555853841
Atomization energy at 298.15 K (kcal/mol): -1728.7126214291
Atomization enthalpy at 298.15 K (kcal/mol): -1738.195537437
Atomization free energy at 298.15 K (kcal/mol): -1602.1434286201