Molecule SMILES: COC(=O)CCN1CC1
Rotational constants A, B, C (GHz): 5.86895, 0.63148, 0.59496
Dipole moment mu (Debye): 1.3681
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1883.622
Zero-point vibrational energy (Hartree): 0.169173
Internal energy at 0 K (Hartree): -440.285344
Internal energy at 298.15 K (Hartree): -440.275279
Enthalpy at 298.15 K (Hartree): -440.274334
Free energy at 298.15 K (Hartree): -440.32249
Heat capacity at 298.15 K (cal/mol K): 34.646
Atomization energy at 0 K (kcal/mol): -1875.4298732101
Atomization energy at 298.15 K (kcal/mol): -1886.888815059
Atomization enthalpy at 298.15 K (kcal/mol): -1898.150091573
Atomization free energy at 298.15 K (kcal/mol): -1742.2348128701