Molecule SMILES: OCC(OC=N)C#C
Rotational constants A, B, C (GHz): 2.69525, 1.5134, 1.10273
Dipole moment mu (Debye): 3.173
Isotropic polarizability alpha (Bohr^3): 65.63
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1072.6397
Zero-point vibrational energy (Hartree): 0.11622
Internal energy at 0 K (Hartree): -399.746769
Internal energy at 298.15 K (Hartree): -399.737843
Enthalpy at 298.15 K (Hartree): -399.736899
Free energy at 298.15 K (Hartree): -399.781024
Heat capacity at 298.15 K (cal/mol K): 30.85
Atomization energy at 0 K (kcal/mol): -1442.002504311
Atomization energy at 298.15 K (kcal/mol): -1449.732787682
Atomization enthalpy at 298.15 K (kcal/mol): -1458.030339189
Atomization free energy at 298.15 K (kcal/mol): -1342.862357401