Molecule SMILES: CC1(O)C2OC11CNC21
Rotational constants A, B, C (GHz): 2.67771, 1.8173, 1.48917
Dipole moment mu (Debye): 0.5536
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 951.1833
Zero-point vibrational energy (Hartree): 0.145176
Internal energy at 0 K (Hartree): -438.901652
Internal energy at 298.15 K (Hartree): -438.893524
Enthalpy at 298.15 K (Hartree): -438.89258
Free energy at 298.15 K (Hartree): -438.933541
Heat capacity at 298.15 K (cal/mol K): 32.599
Atomization energy at 0 K (kcal/mol): -1635.0023098961
Atomization energy at 298.15 K (kcal/mol): -1645.8996311901
Atomization enthalpy at 298.15 K (kcal/mol): -1655.975543203
Atomization free energy at 298.15 K (kcal/mol): -1511.879396515