Molecule SMILES: CC1CC(C1)C1CN1C
Rotational constants A, B, C (GHz): 3.57138, 0.87852, 0.79959
Dipole moment mu (Debye): 1.2753
Isotropic polarizability alpha (Bohr^3): 90.59
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1564.5182
Zero-point vibrational energy (Hartree): 0.217166
Internal energy at 0 K (Hartree): -368.372977
Internal energy at 298.15 K (Hartree): -368.363215
Enthalpy at 298.15 K (Hartree): -368.362271
Free energy at 298.15 K (Hartree): -368.408053
Heat capacity at 298.15 K (cal/mol K): 36.898
Atomization energy at 0 K (kcal/mol): -2203.0868351051
Atomization energy at 298.15 K (kcal/mol): -2218.2913781751
Atomization enthalpy at 298.15 K (kcal/mol): -2231.925266218
Atomization free energy at 298.15 K (kcal/mol): -2042.3629549351