Molecule SMILES: N=C1CC(OCO1)C#C
Rotational constants A, B, C (GHz): 3.46392, 1.17922, 0.91329
Dipole moment mu (Debye): 1.8622
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1219.1539
Zero-point vibrational energy (Hartree): 0.124351
Internal energy at 0 K (Hartree): -437.855871
Internal energy at 298.15 K (Hartree): -437.847794
Enthalpy at 298.15 K (Hartree): -437.84685
Free energy at 298.15 K (Hartree): -437.888791
Heat capacity at 298.15 K (cal/mol K): 30.289
Atomization energy at 0 K (kcal/mol): -1606.616940281
Atomization energy at 298.15 K (kcal/mol): -1615.769159046
Atomization enthalpy at 298.15 K (kcal/mol): -1624.6590790491
Atomization free energy at 298.15 K (kcal/mol): -1497.511950451