Molecule SMILES: O=CC1CCC1CC#N
Rotational constants A, B, C (GHz): 2.60445, 1.14803, 0.85534
Dipole moment mu (Debye): 4.9371
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1318.6266
Zero-point vibrational energy (Hartree): 0.146882
Internal energy at 0 K (Hartree): -401.962958
Internal energy at 298.15 K (Hartree): -401.953969
Enthalpy at 298.15 K (Hartree): -401.953024
Free energy at 298.15 K (Hartree): -401.997645
Heat capacity at 298.15 K (cal/mol K): 31.945
Atomization energy at 0 K (kcal/mol): -1810.1482294131
Atomization energy at 298.15 K (kcal/mol): -1820.5058929671
Atomization enthalpy at 298.15 K (kcal/mol): -1830.581177471
Atomization free energy at 298.15 K (kcal/mol): -1689.037109886