Molecule SMILES: CC1OCC(=C1)C#N
Rotational constants A, B, C (GHz): 5.36344, 1.28869, 1.10491
Dipole moment mu (Debye): 3.4467
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1044.5537
Zero-point vibrational energy (Hartree): 0.11902
Internal energy at 0 K (Hartree): -362.68677
Internal energy at 298.15 K (Hartree): -362.679188
Enthalpy at 298.15 K (Hartree): -362.678243
Free energy at 298.15 K (Hartree): -362.719053
Heat capacity at 298.15 K (cal/mol K): 27.114
Atomization energy at 0 K (kcal/mol): -1541.0284445831
Atomization energy at 298.15 K (kcal/mol): -1549.602727559
Atomization enthalpy at 298.15 K (kcal/mol): -1557.899651557
Atomization free energy at 298.15 K (kcal/mol): -1440.906873597