Molecule SMILES: CC(CN1CC1)C1CO1
Rotational constants A, B, C (GHz): 3.79251, 0.83184, 0.72224
Dipole moment mu (Debye): 1.9241
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1603.7352
Zero-point vibrational energy (Hartree): 0.192898
Internal energy at 0 K (Hartree): -404.291767
Internal energy at 298.15 K (Hartree): -404.282064
Enthalpy at 298.15 K (Hartree): -404.28112
Free energy at 298.15 K (Hartree): -404.327133
Heat capacity at 298.15 K (cal/mol K): 35.52
Atomization energy at 0 K (kcal/mol): -2015.793596366
Atomization energy at 298.15 K (kcal/mol): -2029.2574294701
Atomization enthalpy at 298.15 K (kcal/mol): -2041.705325503
Atomization free energy at 298.15 K (kcal/mol): -1868.366631906