Molecule SMILES: CC#CCOC(=N)C#C
Rotational constants A, B, C (GHz): 4.3995, 0.63576, 0.55935
Dipole moment mu (Debye): 1.0295
Isotropic polarizability alpha (Bohr^3): 84.34
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1921.0474
Zero-point vibrational energy (Hartree): 0.120816
Internal energy at 0 K (Hartree): -400.688207
Internal energy at 298.15 K (Hartree): -400.677987
Enthalpy at 298.15 K (Hartree): -400.677042
Free energy at 298.15 K (Hartree): -400.725461
Heat capacity at 298.15 K (cal/mol K): 34.61
Atomization energy at 0 K (kcal/mol): -1638.082124068
Atomization energy at 298.15 K (kcal/mol): -1645.890218555
Atomization enthalpy at 298.15 K (kcal/mol): -1654.779511049
Atomization free energy at 298.15 K (kcal/mol): -1531.952781916