Molecule SMILES: ON=C1CC(C1)C#N
Rotational constants A, B, C (GHz): 6.93153, 1.03968, 0.96241
Dipole moment mu (Debye): 3.5412
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1137.5486
Zero-point vibrational energy (Hartree): 0.106582
Internal energy at 0 K (Hartree): -378.681756
Internal energy at 298.15 K (Hartree): -378.674109
Enthalpy at 298.15 K (Hartree): -378.673165
Free energy at 298.15 K (Hartree): -378.714294
Heat capacity at 298.15 K (cal/mol K): 27.515
Atomization energy at 0 K (kcal/mol): -1389.277943113
Atomization energy at 298.15 K (kcal/mol): -1396.922257751
Atomization enthalpy at 298.15 K (kcal/mol): -1404.626813253
Atomization free energy at 298.15 K (kcal/mol): -1295.693760889