Molecule SMILES: CC(=NC)OC(=O)C#C
Rotational constants A, B, C (GHz): 4.0681, 0.85476, 0.81489
Dipole moment mu (Debye): 2.0116
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1453.6289
Zero-point vibrational energy (Hartree): 0.11966
Internal energy at 0 K (Hartree): -437.875592
Internal energy at 298.15 K (Hartree): -437.865462
Enthalpy at 298.15 K (Hartree): -437.864517
Free energy at 298.15 K (Hartree): -437.91172
Heat capacity at 298.15 K (cal/mol K): 34.588
Atomization energy at 0 K (kcal/mol): -1618.99204527
Atomization energy at 298.15 K (kcal/mol): -1626.855988058
Atomization enthalpy at 298.15 K (kcal/mol): -1635.745280552
Atomization free energy at 298.15 K (kcal/mol): -1511.900104312