Molecule SMILES: OCC1OC=NC1C#C
Rotational constants A, B, C (GHz): 2.19262, 1.57866, 1.00142
Dipole moment mu (Debye): 0.359
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1145.6304
Zero-point vibrational energy (Hartree): 0.123821
Internal energy at 0 K (Hartree): -437.851336
Internal energy at 298.15 K (Hartree): -437.842803
Enthalpy at 298.15 K (Hartree): -437.841859
Free energy at 298.15 K (Hartree): -437.885403
Heat capacity at 298.15 K (cal/mol K): 31.126
Atomization energy at 0 K (kcal/mol): -1603.7711869661
Atomization energy at 298.15 K (kcal/mol): -1612.637261627
Atomization enthalpy at 298.15 K (kcal/mol): -1621.52718163
Atomization free energy at 298.15 K (kcal/mol): -1495.385949959