Molecule SMILES: OCC1CCOC1=N
Rotational constants A, B, C (GHz): 3.59016, 1.74267, 1.23637
Dipole moment mu (Debye): 3.9276
Isotropic polarizability alpha (Bohr^3): 65.37
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 959.1502
Zero-point vibrational energy (Hartree): 0.1444
Internal energy at 0 K (Hartree): -401.02343
Internal energy at 298.15 K (Hartree): -401.016081
Enthalpy at 298.15 K (Hartree): -401.015136
Free energy at 298.15 K (Hartree): -401.055224
Heat capacity at 298.15 K (cal/mol K): 27.657
Atomization energy at 0 K (kcal/mol): -1615.2671518461
Atomization energy at 298.15 K (kcal/mol): -1625.764122398
Atomization enthalpy at 298.15 K (kcal/mol): -1635.247038406
Atomization free energy at 298.15 K (kcal/mol): -1501.211743515