Molecule SMILES: CC12CC3CC1C1C3N21
Rotational constants A, B, C (GHz): 2.78816, 2.03532, 1.83893
Dipole moment mu (Debye): 1.6669
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0971
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 883.8767
Zero-point vibrational energy (Hartree): 0.174552
Internal energy at 0 K (Hartree): -365.993944
Internal energy at 298.15 K (Hartree): -365.98747
Enthalpy at 298.15 K (Hartree): -365.986526
Free energy at 298.15 K (Hartree): -366.024205
Heat capacity at 298.15 K (cal/mol K): 28.342
Atomization energy at 0 K (kcal/mol): -1965.9254561361
Atomization energy at 298.15 K (kcal/mol): -1979.6390378221
Atomization enthalpy at 298.15 K (kcal/mol): -1990.900941845
Atomization free energy at 298.15 K (kcal/mol): -1828.9220436751