Molecule SMILES: C1C2C3CC(C3)N12
Rotational constants A, B, C (GHz): 5.16573, 3.0477, 3.02365
Dipole moment mu (Debye): 1.468
Isotropic polarizability alpha (Bohr^3): 63.2
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.1048
HOMO-LUMO gap (Hartree): 0.3322
Electronic spatial extent r2 (Bohr^2): 565.6007
Zero-point vibrational energy (Hartree): 0.140476
Internal energy at 0 K (Hartree): -288.580309
Internal energy at 298.15 K (Hartree): -288.575408
Enthalpy at 298.15 K (Hartree): -288.574463
Free energy at 298.15 K (Hartree): -288.608534
Heat capacity at 298.15 K (cal/mol K): 21.158
Atomization energy at 0 K (kcal/mol): -1514.404492731
Atomization energy at 298.15 K (kcal/mol): -1525.54968008
Atomization enthalpy at 298.15 K (kcal/mol): -1534.440227592
Atomization free energy at 298.15 K (kcal/mol): -1407.7486705281