Molecule SMILES: CC(C#N)C1(CC1)C=O
Rotational constants A, B, C (GHz): 2.06248, 1.38613, 1.27571
Dipole moment mu (Debye): 5.7429
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1133.4164
Zero-point vibrational energy (Hartree): 0.145894
Internal energy at 0 K (Hartree): -401.966333
Internal energy at 298.15 K (Hartree): -401.957018
Enthalpy at 298.15 K (Hartree): -401.956074
Free energy at 298.15 K (Hartree): -402.000462
Heat capacity at 298.15 K (cal/mol K): 33.849
Atomization energy at 0 K (kcal/mol): -1812.2660722881
Atomization energy at 298.15 K (kcal/mol): -1822.4191679081
Atomization enthalpy at 298.15 K (kcal/mol): -1832.495079921
Atomization free energy at 298.15 K (kcal/mol): -1690.8048027391