Molecule SMILES: ON=C1CC(CC#N)C1
Rotational constants A, B, C (GHz): 6.2527, 0.70105, 0.65113
Dipole moment mu (Debye): 3.5388
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1624.3081
Zero-point vibrational energy (Hartree): 0.134784
Internal energy at 0 K (Hartree): -417.971146
Internal energy at 298.15 K (Hartree): -417.962119
Enthalpy at 298.15 K (Hartree): -417.961175
Free energy at 298.15 K (Hartree): -418.006213
Heat capacity at 298.15 K (cal/mol K): 32.45
Atomization energy at 0 K (kcal/mol): -1666.682101761
Atomization energy at 298.15 K (kcal/mol): -1676.12673972
Atomization enthalpy at 298.15 K (kcal/mol): -1685.609655728
Atomization free energy at 298.15 K (kcal/mol): -1552.1868096211