Molecule SMILES: CC1(CC(C1)C#N)C=O
Rotational constants A, B, C (GHz): 3.95641, 0.89811, 0.83233
Dipole moment mu (Debye): 2.5589
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1380.629
Zero-point vibrational energy (Hartree): 0.146278
Internal energy at 0 K (Hartree): -401.968405
Internal energy at 298.15 K (Hartree): -401.959304
Enthalpy at 298.15 K (Hartree): -401.95836
Free energy at 298.15 K (Hartree): -402.002719
Heat capacity at 298.15 K (cal/mol K): 33.033
Atomization energy at 0 K (kcal/mol): -1813.5662709361
Atomization energy at 298.15 K (kcal/mol): -1823.853653482
Atomization enthalpy at 298.15 K (kcal/mol): -1833.929565495
Atomization free energy at 298.15 K (kcal/mol): -1692.2210905521