Molecule SMILES: CC1CC1C1(C)CN1C
Rotational constants A, B, C (GHz): 2.21646, 1.29332, 1.10251
Dipole moment mu (Debye): 1.3401
Isotropic polarizability alpha (Bohr^3): 89.71
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1295.0707
Zero-point vibrational energy (Hartree): 0.215917
Internal energy at 0 K (Hartree): -368.370777
Internal energy at 298.15 K (Hartree): -368.360634
Enthalpy at 298.15 K (Hartree): -368.35969
Free energy at 298.15 K (Hartree): -368.405915
Heat capacity at 298.15 K (cal/mol K): 38.869
Atomization energy at 0 K (kcal/mol): -2201.706315305
Atomization energy at 298.15 K (kcal/mol): -2216.6717774461
Atomization enthalpy at 298.15 K (kcal/mol): -2230.305665489
Atomization free energy at 298.15 K (kcal/mol): -2041.0213406931