Molecule SMILES: CC(CN1CC1)C1CC1
Rotational constants A, B, C (GHz): 3.80605, 0.81537, 0.71217
Dipole moment mu (Debye): 1.0173
Isotropic polarizability alpha (Bohr^3): 90.37
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0927
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1666.5069
Zero-point vibrational energy (Hartree): 0.21686
Internal energy at 0 K (Hartree): -368.369056
Internal energy at 298.15 K (Hartree): -368.359157
Enthalpy at 298.15 K (Hartree): -368.358213
Free energy at 298.15 K (Hartree): -368.40437
Heat capacity at 298.15 K (cal/mol K): 37.237
Atomization energy at 0 K (kcal/mol): -2200.626372316
Atomization energy at 298.15 K (kcal/mol): -2215.744946653
Atomization enthalpy at 298.15 K (kcal/mol): -2229.378834696
Atomization free energy at 298.15 K (kcal/mol): -2040.051839288