Molecule SMILES: CC1(O)CC=C(C1)C#N
Rotational constants A, B, C (GHz): 3.60853, 1.00017, 0.9412
Dipole moment mu (Debye): 5.166
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1289.2933
Zero-point vibrational energy (Hartree): 0.147167
Internal energy at 0 K (Hartree): -401.985678
Internal energy at 298.15 K (Hartree): -401.976912
Enthalpy at 298.15 K (Hartree): -401.975967
Free energy at 298.15 K (Hartree): -402.019089
Heat capacity at 298.15 K (cal/mol K): 33.328
Atomization energy at 0 K (kcal/mol): -1824.4052338931
Atomization energy at 298.15 K (kcal/mol): -1834.9028319541
Atomization enthalpy at 298.15 K (kcal/mol): -1844.978116458
Atomization free energy at 298.15 K (kcal/mol): -1702.493412882