Molecule SMILES: OCC1OCOC1=N
Rotational constants A, B, C (GHz): 3.32863, 1.79869, 1.28208
Dipole moment mu (Debye): 2.7496
Isotropic polarizability alpha (Bohr^3): 58.16
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 918.6387
Zero-point vibrational energy (Hartree): 0.119614
Internal energy at 0 K (Hartree): -436.939095
Internal energy at 298.15 K (Hartree): -436.931575
Enthalpy at 298.15 K (Hartree): -436.930631
Free energy at 298.15 K (Hartree): -436.971474
Heat capacity at 298.15 K (cal/mol K): 26.805
Atomization energy at 0 K (kcal/mol): -1426.0129474821
Atomization energy at 298.15 K (kcal/mol): -1434.624880998
Atomization enthalpy at 298.15 K (kcal/mol): -1442.922432505
Atomization free energy at 298.15 K (kcal/mol): -1325.439570016