Molecule SMILES: CC1N(C2CC2)C1(C)C
Rotational constants A, B, C (GHz): 2.22394, 1.25233, 1.03954
Dipole moment mu (Debye): 1.2376
Isotropic polarizability alpha (Bohr^3): 91.16
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1343.4628
Zero-point vibrational energy (Hartree): 0.214881
Internal energy at 0 K (Hartree): -368.378854
Internal energy at 298.15 K (Hartree): -368.368306
Enthalpy at 298.15 K (Hartree): -368.367362
Free energy at 298.15 K (Hartree): -368.414193
Heat capacity at 298.15 K (cal/mol K): 39.605
Atomization energy at 0 K (kcal/mol): -2206.774705498
Atomization energy at 298.15 K (kcal/mol): -2221.4860264941
Atomization enthalpy at 298.15 K (kcal/mol): -2235.119914537
Atomization free energy at 298.15 K (kcal/mol): -2046.215860195