Molecule SMILES: CC1C2CC(C3CN3)N12
Rotational constants A, B, C (GHz): 3.06195, 1.18016, 1.05649
Dipole moment mu (Debye): 1.3842
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1239.2527
Zero-point vibrational energy (Hartree): 0.183922
Internal energy at 0 K (Hartree): -383.188708
Internal energy at 298.15 K (Hartree): -383.180218
Enthalpy at 298.15 K (Hartree): -383.179274
Free energy at 298.15 K (Hartree): -383.222092
Heat capacity at 298.15 K (cal/mol K): 32.846
Atomization energy at 0 K (kcal/mol): -1939.1948277541
Atomization energy at 298.15 K (kcal/mol): -1952.5312765311
Atomization enthalpy at 298.15 K (kcal/mol): -1964.386176559
Atomization free energy at 298.15 K (kcal/mol): -1797.157538095