Molecule SMILES: CC1C(C)N1C1CC1
Rotational constants A, B, C (GHz): 3.12072, 1.55414, 1.25788
Dipole moment mu (Debye): 1.3076
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1078.2336
Zero-point vibrational energy (Hartree): 0.187499
Internal energy at 0 K (Hartree): -329.084311
Internal energy at 298.15 K (Hartree): -329.075258
Enthalpy at 298.15 K (Hartree): -329.074314
Free energy at 298.15 K (Hartree): -329.118152
Heat capacity at 298.15 K (cal/mol K): 33.514
Atomization energy at 0 K (kcal/mol): -1926.136992973
Atomization energy at 298.15 K (kcal/mol): -1939.1201541831
Atomization enthalpy at 298.15 K (kcal/mol): -1950.97568172
Atomization free energy at 298.15 K (kcal/mol): -1787.1362193651