Molecule SMILES: C1CC(C1)CC(=O)C#N
Rotational constants A, B, C (GHz): 2.91955, 1.02674, 0.82592
Dipole moment mu (Debye): 3.7414
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2872
LUMO energy (Hartree): -0.0857
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1383.5309
Zero-point vibrational energy (Hartree): 0.146987
Internal energy at 0 K (Hartree): -401.959195
Internal energy at 298.15 K (Hartree): -401.950139
Enthalpy at 298.15 K (Hartree): -401.949194
Free energy at 298.15 K (Hartree): -401.994707
Heat capacity at 298.15 K (cal/mol K): 32.022
Atomization energy at 0 K (kcal/mol): -1807.7869130461
Atomization energy at 298.15 K (kcal/mol): -1818.1025334971
Atomization enthalpy at 298.15 K (kcal/mol): -1828.177818001
Atomization free energy at 298.15 K (kcal/mol): -1687.193488444