Molecule SMILES: CC1(CC1(C)C#N)C=O
Rotational constants A, B, C (GHz): 2.21087, 1.44998, 1.0505
Dipole moment mu (Debye): 4.6954
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1181.4471
Zero-point vibrational energy (Hartree): 0.144887
Internal energy at 0 K (Hartree): -401.970557
Internal energy at 298.15 K (Hartree): -401.960805
Enthalpy at 298.15 K (Hartree): -401.959861
Free energy at 298.15 K (Hartree): -402.005042
Heat capacity at 298.15 K (cal/mol K): 35.049
Atomization energy at 0 K (kcal/mol): -1814.9166703041
Atomization energy at 298.15 K (kcal/mol): -1824.7955444911
Atomization enthalpy at 298.15 K (kcal/mol): -1834.871456504
Atomization free energy at 298.15 K (kcal/mol): -1693.6787939591