Molecule SMILES: C1CC(C1)C(=O)C#N
Rotational constants A, B, C (GHz): 4.23911, 1.37519, 1.13348
Dipole moment mu (Debye): 3.8705
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2898
LUMO energy (Hartree): -0.0841
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1027.8501
Zero-point vibrational energy (Hartree): 0.118688
Internal energy at 0 K (Hartree): -362.672875
Internal energy at 298.15 K (Hartree): -362.665114
Enthalpy at 298.15 K (Hartree): -362.66417
Free energy at 298.15 K (Hartree): -362.705948
Heat capacity at 298.15 K (cal/mol K): 27.182
Atomization energy at 0 K (kcal/mol): -1532.309207028
Atomization energy at 298.15 K (kcal/mol): -1540.771165893
Atomization enthalpy at 298.15 K (kcal/mol): -1549.0687174
Atomization free energy at 298.15 K (kcal/mol): -1432.683368152