Molecule SMILES: OCC1OC(=N)C1C#C
Rotational constants A, B, C (GHz): 2.08196, 1.45403, 0.95399
Dipole moment mu (Debye): 0.9718
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1210.2383
Zero-point vibrational energy (Hartree): 0.122704
Internal energy at 0 K (Hartree): -437.839462
Internal energy at 298.15 K (Hartree): -437.830599
Enthalpy at 298.15 K (Hartree): -437.829655
Free energy at 298.15 K (Hartree): -437.873527
Heat capacity at 298.15 K (cal/mol K): 32.37
Atomization energy at 0 K (kcal/mol): -1596.3201451001
Atomization energy at 298.15 K (kcal/mol): -1604.979141791
Atomization enthalpy at 298.15 K (kcal/mol): -1613.869061794
Atomization free energy at 298.15 K (kcal/mol): -1487.933653075