Molecule SMILES: C1CC(C1)(C=O)C#N
Rotational constants A, B, C (GHz): 2.80177, 1.94916, 1.42726
Dipole moment mu (Debye): 3.0486
Isotropic polarizability alpha (Bohr^3): 66.03
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 891.3852
Zero-point vibrational energy (Hartree): 0.118271
Internal energy at 0 K (Hartree): -362.674291
Internal energy at 298.15 K (Hartree): -362.666538
Enthalpy at 298.15 K (Hartree): -362.665593
Free energy at 298.15 K (Hartree): -362.706732
Heat capacity at 298.15 K (cal/mol K): 27.595
Atomization energy at 0 K (kcal/mol): -1533.197759772
Atomization energy at 298.15 K (kcal/mol): -1541.6647387091
Atomization enthalpy at 298.15 K (kcal/mol): -1549.961662707
Atomization free energy at 298.15 K (kcal/mol): -1433.1753352081