Molecule SMILES: CC(=N)OCC#CC#C
Rotational constants A, B, C (GHz): 6.70234, 0.5457, 0.50778
Dipole moment mu (Debye): 1.5708
Isotropic polarizability alpha (Bohr^3): 90.39
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 2069.1626
Zero-point vibrational energy (Hartree): 0.121162
Internal energy at 0 K (Hartree): -400.70123
Internal energy at 298.15 K (Hartree): -400.691306
Enthalpy at 298.15 K (Hartree): -400.690362
Free energy at 298.15 K (Hartree): -400.737303
Heat capacity at 298.15 K (cal/mol K): 34.508
Atomization energy at 0 K (kcal/mol): -1646.254173775
Atomization energy at 298.15 K (kcal/mol): -1654.248010926
Atomization enthalpy at 298.15 K (kcal/mol): -1663.137930929
Atomization free energy at 298.15 K (kcal/mol): -1539.383743494