Molecule SMILES: CC1CN1C1(C)CC1
Rotational constants A, B, C (GHz): 3.24664, 1.55222, 1.50914
Dipole moment mu (Debye): 1.1924
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1003.1516
Zero-point vibrational energy (Hartree): 0.187451
Internal energy at 0 K (Hartree): -329.082093
Internal energy at 298.15 K (Hartree): -329.073308
Enthalpy at 298.15 K (Hartree): -329.072364
Free energy at 298.15 K (Hartree): -329.115371
Heat capacity at 298.15 K (cal/mol K): 33.643
Atomization energy at 0 K (kcal/mol): -1924.745178011
Atomization energy at 298.15 K (kcal/mol): -1937.896511633
Atomization enthalpy at 298.15 K (kcal/mol): -1949.75203917
Atomization free energy at 298.15 K (kcal/mol): -1785.391116836