Molecule SMILES: OCC(=O)OC(=N)C#C
Rotational constants A, B, C (GHz): 3.29045, 0.99039, 0.84493
Dipole moment mu (Debye): 3.0227
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): -0.0612
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1328.4515
Zero-point vibrational energy (Hartree): 0.097303
Internal energy at 0 K (Hartree): -473.806543
Internal energy at 298.15 K (Hartree): -473.797094
Enthalpy at 298.15 K (Hartree): -473.79615
Free energy at 298.15 K (Hartree): -473.842215
Heat capacity at 298.15 K (cal/mol K): 32.275
Atomization energy at 0 K (kcal/mol): -1439.3299434801
Atomization energy at 298.15 K (kcal/mol): -1445.8434869
Atomization enthalpy at 298.15 K (kcal/mol): -1453.547414893
Atomization free energy at 298.15 K (kcal/mol): -1345.0667965181