Molecule SMILES: CC1NC11CC2(C)NC12
Rotational constants A, B, C (GHz): 3.8225, 1.04524, 1.03404
Dipole moment mu (Debye): 2.0695
Isotropic polarizability alpha (Bohr^3): 84.5
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1298.1176
Zero-point vibrational energy (Hartree): 0.182158
Internal energy at 0 K (Hartree): -383.206371
Internal energy at 298.15 K (Hartree): -383.197406
Enthalpy at 298.15 K (Hartree): -383.196462
Free energy at 298.15 K (Hartree): -383.239659
Heat capacity at 298.15 K (cal/mol K): 34.83
Atomization energy at 0 K (kcal/mol): -1950.278519221
Atomization energy at 298.15 K (kcal/mol): -1963.3169012231
Atomization enthalpy at 298.15 K (kcal/mol): -1975.171801251
Atomization free energy at 298.15 K (kcal/mol): -1808.1809886981