Molecule SMILES: CC12OC1CC2OC=N
Rotational constants A, B, C (GHz): 3.30265, 1.03543, 0.90687
Dipole moment mu (Debye): 4.829
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1326.5735
Zero-point vibrational energy (Hartree): 0.14566
Internal energy at 0 K (Hartree): -439.044115
Internal energy at 298.15 K (Hartree): -439.03518
Enthalpy at 298.15 K (Hartree): -439.034235
Free energy at 298.15 K (Hartree): -439.078841
Heat capacity at 298.15 K (cal/mol K): 32.257
Atomization energy at 0 K (kcal/mol): -1724.399124563
Atomization energy at 298.15 K (kcal/mol): -1734.7900460941
Atomization enthalpy at 298.15 K (kcal/mol): -1744.8653305981
Atomization free energy at 298.15 K (kcal/mol): -1603.0564542151