Molecule SMILES: CC1C(O)C1N1CC1
Rotational constants A, B, C (GHz): 3.23567, 1.62, 1.33907
Dipole moment mu (Debye): 2.7171
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 998.9818
Zero-point vibrational energy (Hartree): 0.16465
Internal energy at 0 K (Hartree): -365.008405
Internal energy at 298.15 K (Hartree): -364.999918
Enthalpy at 298.15 K (Hartree): -364.998973
Free energy at 298.15 K (Hartree): -365.041593
Heat capacity at 298.15 K (cal/mol K): 31.419
Atomization energy at 0 K (kcal/mol): -1742.17206197
Atomization energy at 298.15 K (kcal/mol): -1753.732660277
Atomization enthalpy at 298.15 K (kcal/mol): -1764.401568295
Atomization free energy at 298.15 K (kcal/mol): -1615.876463085