Molecule SMILES: C1CC23CC1C=CC2N3
Rotational constants A, B, C (GHz): 2.40029, 2.20466, 1.56661
Dipole moment mu (Debye): 1.8489
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 928.6313
Zero-point vibrational energy (Hartree): 0.175542
Internal energy at 0 K (Hartree): -365.982944
Internal energy at 298.15 K (Hartree): -365.976319
Enthalpy at 298.15 K (Hartree): -365.975375
Free energy at 298.15 K (Hartree): -366.013371
Heat capacity at 298.15 K (cal/mol K): 28.909
Atomization energy at 0 K (kcal/mol): -1959.022857136
Atomization energy at 298.15 K (kcal/mol): -1972.6416849631
Atomization enthalpy at 298.15 K (kcal/mol): -1983.903588986
Atomization free energy at 298.15 K (kcal/mol): -1822.1236111691