Molecule SMILES: CN=C1OCCC1C#C
Rotational constants A, B, C (GHz): 2.37242, 1.3961, 1.03477
Dipole moment mu (Debye): 2.5149
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1212.7561
Zero-point vibrational energy (Hartree): 0.146901
Internal energy at 0 K (Hartree): -401.930151
Internal energy at 298.15 K (Hartree): -401.92098
Enthalpy at 298.15 K (Hartree): -401.920036
Free energy at 298.15 K (Hartree): -401.964939
Heat capacity at 298.15 K (cal/mol K): 32.913
Atomization energy at 0 K (kcal/mol): -1789.56154165
Atomization energy at 298.15 K (kcal/mol): -1799.804998566
Atomization enthalpy at 298.15 K (kcal/mol): -1809.880910579
Atomization free energy at 298.15 K (kcal/mol): -1668.513800532