Molecule SMILES: COC1CNC2CC2O1
Rotational constants A, B, C (GHz): 3.02798, 1.37293, 1.17396
Dipole moment mu (Debye): 0.8935
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1128.2175
Zero-point vibrational energy (Hartree): 0.172498
Internal energy at 0 K (Hartree): -440.242842
Internal energy at 298.15 K (Hartree): -440.234499
Enthalpy at 298.15 K (Hartree): -440.233555
Free energy at 298.15 K (Hartree): -440.275841
Heat capacity at 298.15 K (cal/mol K): 32.18
Atomization energy at 0 K (kcal/mol): -1848.759485692
Atomization energy at 298.15 K (kcal/mol): -1861.2989980391
Atomization enthalpy at 298.15 K (kcal/mol): -1872.560902062
Atomization free energy at 298.15 K (kcal/mol): -1712.9621455291