Molecule SMILES: CC1(C)C2C3C2C2C3N12
Rotational constants A, B, C (GHz): 2.96669, 1.78696, 1.72449
Dipole moment mu (Debye): 1.4382
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 925.7109
Zero-point vibrational energy (Hartree): 0.171521
Internal energy at 0 K (Hartree): -365.963617
Internal energy at 298.15 K (Hartree): -365.956186
Enthalpy at 298.15 K (Hartree): -365.955242
Free energy at 298.15 K (Hartree): -365.994774
Heat capacity at 298.15 K (cal/mol K): 31.104
Atomization energy at 0 K (kcal/mol): -1946.8949906931
Atomization energy at 298.15 K (kcal/mol): -1960.0080462661
Atomization enthalpy at 298.15 K (kcal/mol): -1971.269950289
Atomization free energy at 298.15 K (kcal/mol): -1810.4538262961