Molecule SMILES: CC12CC3CC1C1C2N31
Rotational constants A, B, C (GHz): 2.80835, 2.00601, 1.82302
Dipole moment mu (Debye): 1.7189
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0959
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 888.0113
Zero-point vibrational energy (Hartree): 0.174388
Internal energy at 0 K (Hartree): -365.989056
Internal energy at 298.15 K (Hartree): -365.982558
Enthalpy at 298.15 K (Hartree): -365.981614
Free energy at 298.15 K (Hartree): -366.019351
Heat capacity at 298.15 K (cal/mol K): 28.374
Atomization energy at 0 K (kcal/mol): -1962.8581921441
Atomization energy at 298.15 K (kcal/mol): -1976.5567136141
Atomization enthalpy at 298.15 K (kcal/mol): -1987.818617637
Atomization free energy at 298.15 K (kcal/mol): -1825.876114989