Molecule SMILES: CC1C2C3CC(C)(C3)N12
Rotational constants A, B, C (GHz): 2.52312, 1.69942, 1.43022
Dipole moment mu (Debye): 1.3002
Isotropic polarizability alpha (Bohr^3): 85.75
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1054.1876
Zero-point vibrational energy (Hartree): 0.195743
Internal energy at 0 K (Hartree): -367.157277
Internal energy at 298.15 K (Hartree): -367.149172
Enthalpy at 298.15 K (Hartree): -367.148228
Free energy at 298.15 K (Hartree): -367.1894
Heat capacity at 298.15 K (cal/mol K): 33.21
Atomization energy at 0 K (kcal/mol): -2068.0757637191
Atomization energy at 298.15 K (kcal/mol): -2082.5429837141
Atomization enthalpy at 298.15 K (kcal/mol): -2094.990879747
Atomization free energy at 298.15 K (kcal/mol): -1918.8698112441