Molecule SMILES: CC#CCOC(=N)C#N
Rotational constants A, B, C (GHz): 4.45251, 0.63326, 0.55826
Dipole moment mu (Debye): 3.4121
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1894.8589
Zero-point vibrational energy (Hartree): 0.110276
Internal energy at 0 K (Hartree): -416.7891
Internal energy at 298.15 K (Hartree): -416.779191
Enthalpy at 298.15 K (Hartree): -416.778247
Free energy at 298.15 K (Hartree): -416.826273
Heat capacity at 298.15 K (cal/mol K): 32.719
Atomization energy at 0 K (kcal/mol): -1552.7892182611
Atomization energy at 298.15 K (kcal/mol): -1559.9032877941
Atomization enthalpy at 298.15 K (kcal/mol): -1568.2002117921
Atomization free energy at 298.15 K (kcal/mol): -1452.986421847