Molecule SMILES: COC(=O)C1CCN1
Rotational constants A, B, C (GHz): 4.86785, 1.32624, 1.18525
Dipole moment mu (Debye): 2.0661
Isotropic polarizability alpha (Bohr^3): 64.76
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1049.7891
Zero-point vibrational energy (Hartree): 0.142522
Internal energy at 0 K (Hartree): -401.005377
Internal energy at 298.15 K (Hartree): -400.997042
Enthalpy at 298.15 K (Hartree): -400.996098
Free energy at 298.15 K (Hartree): -401.039099
Heat capacity at 298.15 K (cal/mol K): 28.784
Atomization energy at 0 K (kcal/mol): -1603.9387318691
Atomization energy at 298.15 K (kcal/mol): -1613.816978547
Atomization enthalpy at 298.15 K (kcal/mol): -1623.300522064
Atomization free energy at 298.15 K (kcal/mol): -1491.09316089