Molecule SMILES: CC1(C)C(C=O)C1C#N
Rotational constants A, B, C (GHz): 1.68086, 1.56143, 1.03025
Dipole moment mu (Debye): 4.5297
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1230.8766
Zero-point vibrational energy (Hartree): 0.145127
Internal energy at 0 K (Hartree): -401.969398
Internal energy at 298.15 K (Hartree): -401.959764
Enthalpy at 298.15 K (Hartree): -401.95882
Free energy at 298.15 K (Hartree): -402.003848
Heat capacity at 298.15 K (cal/mol K): 34.696
Atomization energy at 0 K (kcal/mol): -1814.1893873731
Atomization energy at 298.15 K (kcal/mol): -1824.1423076221
Atomization enthalpy at 298.15 K (kcal/mol): -1834.218219635
Atomization free energy at 298.15 K (kcal/mol): -1692.9295482131