Molecule SMILES: CC1NC1C1C2CCN12
Rotational constants A, B, C (GHz): 3.6806, 1.1184, 1.04785
Dipole moment mu (Debye): 2.7707
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1251.3544
Zero-point vibrational energy (Hartree): 0.183848
Internal energy at 0 K (Hartree): -383.190669
Internal energy at 298.15 K (Hartree): -383.182185
Enthalpy at 298.15 K (Hartree): -383.181241
Free energy at 298.15 K (Hartree): -383.224587
Heat capacity at 298.15 K (cal/mol K): 32.663
Atomization energy at 0 K (kcal/mol): -1940.425372903
Atomization energy at 298.15 K (kcal/mol): -1953.7655867341
Atomization enthalpy at 298.15 K (kcal/mol): -1965.620486762
Atomization free energy at 298.15 K (kcal/mol): -1798.72317305