Molecule SMILES: OCC1(O)COC=NC1
Rotational constants A, B, C (GHz): 3.27588, 1.26409, 1.12268
Dipole moment mu (Debye): 4.1378
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1116.0564
Zero-point vibrational energy (Hartree): 0.148094
Internal energy at 0 K (Hartree): -476.222753
Internal energy at 298.15 K (Hartree): -476.214124
Enthalpy at 298.15 K (Hartree): -476.21318
Free energy at 298.15 K (Hartree): -476.255816
Heat capacity at 298.15 K (cal/mol K): 32.505
Atomization energy at 0 K (kcal/mol): -1699.8202245421
Atomization energy at 298.15 K (kcal/mol): -1710.4025363181
Atomization enthalpy at 298.15 K (kcal/mol): -1720.4784483311
Atomization free energy at 298.15 K (kcal/mol): -1577.177983055