Molecule SMILES: CC#CC(=NO)C#CC
Rotational constants A, B, C (GHz): 1.99097, 0.89324, 0.62138
Dipole moment mu (Debye): 1.2783
Isotropic polarizability alpha (Bohr^3): 93.69
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 1777.1474
Zero-point vibrational energy (Hartree): 0.119998
Internal energy at 0 K (Hartree): -400.661799
Internal energy at 298.15 K (Hartree): -400.650822
Enthalpy at 298.15 K (Hartree): -400.649878
Free energy at 298.15 K (Hartree): -400.702129
Heat capacity at 298.15 K (cal/mol K): 35.882
Atomization energy at 0 K (kcal/mol): -1621.510866396
Atomization energy at 298.15 K (kcal/mol): -1628.8439365701
Atomization enthalpy at 298.15 K (kcal/mol): -1637.733856573
Atomization free energy at 298.15 K (kcal/mol): -1517.3117419281