Molecule SMILES: CC1C(CN2CC2)N1C
Rotational constants A, B, C (GHz): 3.23406, 0.91527, 0.85792
Dipole moment mu (Debye): 1.9576
Isotropic polarizability alpha (Bohr^3): 87.72
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1497.6306
Zero-point vibrational energy (Hartree): 0.204739
Internal energy at 0 K (Hartree): -384.400891
Internal energy at 298.15 K (Hartree): -384.390836
Enthalpy at 298.15 K (Hartree): -384.389892
Free energy at 298.15 K (Hartree): -384.436268
Heat capacity at 298.15 K (cal/mol K): 36.969
Atomization energy at 0 K (kcal/mol): -2071.998949987
Atomization energy at 298.15 K (kcal/mol): -2086.130452667
Atomization enthalpy at 298.15 K (kcal/mol): -2099.171344705
Atomization free energy at 298.15 K (kcal/mol): -1917.841323993