Molecule SMILES: CC1CC11CN2CC12
Rotational constants A, B, C (GHz): 4.18177, 1.54842, 1.48102
Dipole moment mu (Debye): 1.7298
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 951.6122
Zero-point vibrational energy (Hartree): 0.165867
Internal energy at 0 K (Hartree): -327.86467
Internal energy at 298.15 K (Hartree): -327.857176
Enthalpy at 298.15 K (Hartree): -327.856232
Free energy at 298.15 K (Hartree): -327.896143
Heat capacity at 298.15 K (cal/mol K): 29.348
Atomization energy at 0 K (kcal/mol): -1788.652908618
Atomization energy at 298.15 K (kcal/mol): -1800.837250871
Atomization enthalpy at 298.15 K (kcal/mol): -1811.506786398
Atomization free energy at 298.15 K (kcal/mol): -1661.5371554701