Molecule SMILES: OCC(O)C1NC1C#C
Rotational constants A, B, C (GHz): 2.36643, 1.15605, 0.90881
Dipole moment mu (Debye): 1.8293
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1305.0302
Zero-point vibrational energy (Hartree): 0.145856
Internal energy at 0 K (Hartree): -439.006802
Internal energy at 298.15 K (Hartree): -438.997278
Enthalpy at 298.15 K (Hartree): -438.996333
Free energy at 298.15 K (Hartree): -439.041618
Heat capacity at 298.15 K (cal/mol K): 35.332
Atomization energy at 0 K (kcal/mol): -1700.9848812461
Atomization energy at 298.15 K (kcal/mol): -1711.006199976
Atomization enthalpy at 298.15 K (kcal/mol): -1721.08148448
Atomization free energy at 298.15 K (kcal/mol): -1579.698686708