Molecule SMILES: CC1C2C3CC(C3)N12
Rotational constants A, B, C (GHz): 4.10456, 2.01669, 1.8626
Dipole moment mu (Debye): 1.4361
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 813.3237
Zero-point vibrational energy (Hartree): 0.168569
Internal energy at 0 K (Hartree): -327.860603
Internal energy at 298.15 K (Hartree): -327.854164
Enthalpy at 298.15 K (Hartree): -327.85322
Free energy at 298.15 K (Hartree): -327.890826
Heat capacity at 298.15 K (cal/mol K): 26.814
Atomization energy at 0 K (kcal/mol): -1786.1008295151
Atomization energy at 298.15 K (kcal/mol): -1798.9471937631
Atomization enthalpy at 298.15 K (kcal/mol): -1809.61672929
Atomization free energy at 298.15 K (kcal/mol): -1658.2006901171