Molecule SMILES: C#CC1CN=CO1
Rotational constants A, B, C (GHz): 6.59578, 2.08919, 1.79796
Dipole moment mu (Debye): 1.4018
Isotropic polarizability alpha (Bohr^3): 56.1
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 682.5869
Zero-point vibrational energy (Hartree): 0.090574
Internal energy at 0 K (Hartree): -323.348544
Internal energy at 298.15 K (Hartree): -323.342352
Enthalpy at 298.15 K (Hartree): -323.341408
Free energy at 298.15 K (Hartree): -323.379032
Heat capacity at 298.15 K (cal/mol K): 22.097
Atomization energy at 0 K (kcal/mol): -1232.979256411
Atomization energy at 298.15 K (kcal/mol): -1239.759491156
Atomization enthalpy at 298.15 K (kcal/mol): -1246.278682157
Atomization free energy at 298.15 K (kcal/mol): -1154.229386947