Molecule SMILES: CC1CN1CC1(C)CC1
Rotational constants A, B, C (GHz): 3.21909, 0.90626, 0.88162
Dipole moment mu (Debye): 1.1099
Isotropic polarizability alpha (Bohr^3): 90.37
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1508.638
Zero-point vibrational energy (Hartree): 0.21608
Internal energy at 0 K (Hartree): -368.374526
Internal energy at 298.15 K (Hartree): -368.36443
Enthalpy at 298.15 K (Hartree): -368.363485
Free energy at 298.15 K (Hartree): -368.409759
Heat capacity at 298.15 K (cal/mol K): 38.26
Atomization energy at 0 K (kcal/mol): -2204.058846546
Atomization energy at 298.15 K (kcal/mol): -2219.0538016101
Atomization enthalpy at 298.15 K (kcal/mol): -2232.687062144
Atomization free energy at 298.15 K (kcal/mol): -2043.433485289