Molecule SMILES: CC(=NO)C(C#C)C#C
Rotational constants A, B, C (GHz): 2.03963, 1.33304, 0.89106
Dipole moment mu (Debye): 0.7333
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1294.3411
Zero-point vibrational energy (Hartree): 0.118958
Internal energy at 0 K (Hartree): -400.629951
Internal energy at 298.15 K (Hartree): -400.619651
Enthalpy at 298.15 K (Hartree): -400.618707
Free energy at 298.15 K (Hartree): -400.665933
Heat capacity at 298.15 K (cal/mol K): 36.626
Atomization energy at 0 K (kcal/mol): -1601.525959764
Atomization energy at 298.15 K (kcal/mol): -1609.283853531
Atomization enthalpy at 298.15 K (kcal/mol): -1618.173773534
Atomization free energy at 298.15 K (kcal/mol): -1494.598426164