Molecule SMILES: ON=C1CC2(OC12)C#N
Rotational constants A, B, C (GHz): 4.8604, 0.95717, 0.87353
Dipole moment mu (Debye): 3.6804
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1246.1129
Zero-point vibrational energy (Hartree): 0.087716
Internal energy at 0 K (Hartree): -452.660465
Internal energy at 298.15 K (Hartree): -452.652717
Enthalpy at 298.15 K (Hartree): -452.651773
Free energy at 298.15 K (Hartree): -452.693024
Heat capacity at 298.15 K (cal/mol K): 28.558
Atomization energy at 0 K (kcal/mol): -1335.736365197
Atomization energy at 298.15 K (kcal/mol): -1342.428748682
Atomization enthalpy at 298.15 K (kcal/mol): -1349.53968067
Atomization free energy at 298.15 K (kcal/mol): -1246.153180357