Molecule SMILES: CN1CC2(CO)OCC12
Rotational constants A, B, C (GHz): 2.94007, 1.27642, 1.04177
Dipole moment mu (Debye): 2.4118
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1211.8924
Zero-point vibrational energy (Hartree): 0.170249
Internal energy at 0 K (Hartree): -440.225194
Internal energy at 298.15 K (Hartree): -440.216284
Enthalpy at 298.15 K (Hartree): -440.21534
Free energy at 298.15 K (Hartree): -440.25897
Heat capacity at 298.15 K (cal/mol K): 33.372
Atomization energy at 0 K (kcal/mol): -1837.68520686
Atomization energy at 298.15 K (kcal/mol): -1849.868921604
Atomization enthalpy at 298.15 K (kcal/mol): -1861.1308256271
Atomization free energy at 298.15 K (kcal/mol): -1702.37544119