Molecule SMILES: CCCN=C(C#C)OC
Rotational constants A, B, C (GHz): 2.25536, 0.94166, 0.69605
Dipole moment mu (Debye): 0.5358
Isotropic polarizability alpha (Bohr^3): 87.0
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1664.9758
Zero-point vibrational energy (Hartree): 0.167711
Internal energy at 0 K (Hartree): -403.118852
Internal energy at 298.15 K (Hartree): -403.108095
Enthalpy at 298.15 K (Hartree): -403.107151
Free energy at 298.15 K (Hartree): -403.155708
Heat capacity at 298.15 K (cal/mol K): 37.645
Atomization energy at 0 K (kcal/mol): -1907.630497545
Atomization energy at 298.15 K (kcal/mol): -1918.655830675
Atomization enthalpy at 298.15 K (kcal/mol): -1929.917734698
Atomization free energy at 298.15 K (kcal/mol): -1774.509483267