Molecule SMILES: CC1CC1C1C(C)N1C
Rotational constants A, B, C (GHz): 2.63399, 1.0652, 0.90995
Dipole moment mu (Debye): 1.4251
Isotropic polarizability alpha (Bohr^3): 90.77
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1444.1708
Zero-point vibrational energy (Hartree): 0.216013
Internal energy at 0 K (Hartree): -368.369696
Internal energy at 298.15 K (Hartree): -368.359221
Enthalpy at 298.15 K (Hartree): -368.358277
Free energy at 298.15 K (Hartree): -368.405606
Heat capacity at 298.15 K (cal/mol K): 38.805
Atomization energy at 0 K (kcal/mol): -2201.027978076
Atomization energy at 298.15 K (kcal/mol): -2215.7851072291
Atomization enthalpy at 298.15 K (kcal/mol): -2229.418995272
Atomization free energy at 298.15 K (kcal/mol): -2040.827440412