Molecule SMILES: C(CN1CC1)C1CO1
Rotational constants A, B, C (GHz): 7.73956, 0.83504, 0.79783
Dipole moment mu (Debye): 2.0761
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0921
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1436.134
Zero-point vibrational energy (Hartree): 0.16496
Internal energy at 0 K (Hartree): -365.003101
Internal energy at 298.15 K (Hartree): -364.994793
Enthalpy at 298.15 K (Hartree): -364.993849
Free energy at 298.15 K (Hartree): -365.036889
Heat capacity at 298.15 K (cal/mol K): 29.895
Atomization energy at 0 K (kcal/mol): -1738.843754234
Atomization energy at 298.15 K (kcal/mol): -1750.5166766521
Atomization enthalpy at 298.15 K (kcal/mol): -1761.186212179
Atomization free energy at 298.15 K (kcal/mol): -1612.924660749