Molecule SMILES: OCC1C(OC1=N)C#C
Rotational constants A, B, C (GHz): 2.86258, 1.14355, 0.89413
Dipole moment mu (Debye): 2.583
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1270.4413
Zero-point vibrational energy (Hartree): 0.123094
Internal energy at 0 K (Hartree): -437.84021
Internal energy at 298.15 K (Hartree): -437.831511
Enthalpy at 298.15 K (Hartree): -437.830567
Free energy at 298.15 K (Hartree): -437.873959
Heat capacity at 298.15 K (cal/mol K): 31.949
Atomization energy at 0 K (kcal/mol): -1596.7895218321
Atomization energy at 298.15 K (kcal/mol): -1605.551429999
Atomization enthalpy at 298.15 K (kcal/mol): -1614.441350002
Atomization free energy at 298.15 K (kcal/mol): -1488.2047369631