Molecule SMILES: C1CC1CC(=O)C#N
Rotational constants A, B, C (GHz): 3.36128, 1.47076, 1.09938
Dipole moment mu (Debye): 3.6637
Isotropic polarizability alpha (Bohr^3): 66.34
HOMO energy (Hartree): -0.2856
LUMO energy (Hartree): -0.0852
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1044.9028
Zero-point vibrational energy (Hartree): 0.117899
Internal energy at 0 K (Hartree): -362.668231
Internal energy at 298.15 K (Hartree): -362.660148
Enthalpy at 298.15 K (Hartree): -362.659204
Free energy at 298.15 K (Hartree): -362.701952
Heat capacity at 298.15 K (cal/mol K): 28.177
Atomization energy at 0 K (kcal/mol): -1529.395055232
Atomization energy at 298.15 K (kcal/mol): -1537.6549561991
Atomization enthalpy at 298.15 K (kcal/mol): -1545.952507706
Atomization free energy at 298.15 K (kcal/mol): -1430.1758421881