Molecule SMILES: C1CC1CC(=O)CC#N
Rotational constants A, B, C (GHz): 2.0802, 1.3145, 0.91142
Dipole moment mu (Debye): 3.9177
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1292.6765
Zero-point vibrational energy (Hartree): 0.146281
Internal energy at 0 K (Hartree): -401.963791
Internal energy at 298.15 K (Hartree): -401.95447
Enthalpy at 298.15 K (Hartree): -401.953526
Free energy at 298.15 K (Hartree): -401.999304
Heat capacity at 298.15 K (cal/mol K): 33.045
Atomization energy at 0 K (kcal/mol): -1810.67094441
Atomization energy at 298.15 K (kcal/mol): -1820.820274976
Atomization enthalpy at 298.15 K (kcal/mol): -1830.896186989
Atomization free energy at 298.15 K (kcal/mol): -1690.078147317