Molecule SMILES: CC1(O)CC(C=C1)C#N
Rotational constants A, B, C (GHz): 3.56989, 1.02189, 0.97232
Dipole moment mu (Debye): 5.348
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1267.2324
Zero-point vibrational energy (Hartree): 0.147028
Internal energy at 0 K (Hartree): -401.976192
Internal energy at 298.15 K (Hartree): -401.967345
Enthalpy at 298.15 K (Hartree): -401.966401
Free energy at 298.15 K (Hartree): -402.009767
Heat capacity at 298.15 K (cal/mol K): 33.43
Atomization energy at 0 K (kcal/mol): -1818.4526835191
Atomization energy at 298.15 K (kcal/mol): -1828.8994533511
Atomization enthalpy at 298.15 K (kcal/mol): -1838.975365364
Atomization free energy at 298.15 K (kcal/mol): -1696.643773984