Molecule SMILES: CCC12CC1(C)C1CN21
Rotational constants A, B, C (GHz): 2.42929, 1.49379, 1.19202
Dipole moment mu (Debye): 1.617
Isotropic polarizability alpha (Bohr^3): 86.2
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1177.7793
Zero-point vibrational energy (Hartree): 0.193748
Internal energy at 0 K (Hartree): -367.162006
Internal energy at 298.15 K (Hartree): -367.152953
Enthalpy at 298.15 K (Hartree): -367.152009
Free energy at 298.15 K (Hartree): -367.195464
Heat capacity at 298.15 K (cal/mol K): 35.147
Atomization energy at 0 K (kcal/mol): -2071.0432537801
Atomization energy at 298.15 K (kcal/mol): -2084.9155952431
Atomization enthalpy at 298.15 K (kcal/mol): -2097.363491276
Atomization free energy at 298.15 K (kcal/mol): -1922.6750258201