Molecule SMILES: OCC1COC(=N)C1
Rotational constants A, B, C (GHz): 4.39115, 1.34349, 1.23067
Dipole moment mu (Debye): 2.7246
Isotropic polarizability alpha (Bohr^3): 65.35
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1012.3034
Zero-point vibrational energy (Hartree): 0.14339
Internal energy at 0 K (Hartree): -401.016363
Internal energy at 298.15 K (Hartree): -401.008563
Enthalpy at 298.15 K (Hartree): -401.007619
Free energy at 298.15 K (Hartree): -401.048867
Heat capacity at 298.15 K (cal/mol K): 28.592
Atomization energy at 0 K (kcal/mol): -1610.8325457431
Atomization energy at 298.15 K (kcal/mol): -1621.046509736
Atomization enthalpy at 298.15 K (kcal/mol): -1630.530053253
Atomization free energy at 298.15 K (kcal/mol): -1497.222668802