Molecule SMILES: OC1COC1=NCC#C
Rotational constants A, B, C (GHz): 3.65693, 0.86566, 0.76292
Dipole moment mu (Debye): 1.4562
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1471.5017
Zero-point vibrational energy (Hartree): 0.121845
Internal energy at 0 K (Hartree): -437.827166
Internal energy at 298.15 K (Hartree): -437.81781
Enthalpy at 298.15 K (Hartree): -437.816866
Free energy at 298.15 K (Hartree): -437.863011
Heat capacity at 298.15 K (cal/mol K): 32.611
Atomization energy at 0 K (kcal/mol): -1588.604294436
Atomization energy at 298.15 K (kcal/mol): -1596.95392919
Atomization enthalpy at 298.15 K (kcal/mol): -1605.843849193
Atomization free energy at 298.15 K (kcal/mol): -1481.334768431