Molecule SMILES: OCC1N=COC1C#C
Rotational constants A, B, C (GHz): 2.20889, 1.55933, 0.99942
Dipole moment mu (Debye): 1.9881
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1148.0501
Zero-point vibrational energy (Hartree): 0.124013
Internal energy at 0 K (Hartree): -437.851982
Internal energy at 298.15 K (Hartree): -437.843524
Enthalpy at 298.15 K (Hartree): -437.84258
Free energy at 298.15 K (Hartree): -437.885838
Heat capacity at 298.15 K (cal/mol K): 30.923
Atomization energy at 0 K (kcal/mol): -1604.1765577801
Atomization energy at 298.15 K (kcal/mol): -1613.089695616
Atomization enthalpy at 298.15 K (kcal/mol): -1621.979615619
Atomization free energy at 298.15 K (kcal/mol): -1495.658916374