Molecule SMILES: CC1CC11CCN2CC12
Rotational constants A, B, C (GHz): 3.19727, 1.23512, 1.16248
Dipole moment mu (Debye): 1.6048
Isotropic polarizability alpha (Bohr^3): 85.71
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1195.2957
Zero-point vibrational energy (Hartree): 0.195796
Internal energy at 0 K (Hartree): -367.186627
Internal energy at 298.15 K (Hartree): -367.178313
Enthalpy at 298.15 K (Hartree): -367.177369
Free energy at 298.15 K (Hartree): -367.219191
Heat capacity at 298.15 K (cal/mol K): 33.326
Atomization energy at 0 K (kcal/mol): -2086.493152869
Atomization energy at 298.15 K (kcal/mol): -2100.8292234831
Atomization enthalpy at 298.15 K (kcal/mol): -2113.277119516
Atomization free energy at 298.15 K (kcal/mol): -1937.5639318631