Molecule SMILES: CC12CCC1(CC#N)O2
Rotational constants A, B, C (GHz): 3.36701, 1.10559, 0.95697
Dipole moment mu (Debye): 5.165
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1260.4414
Zero-point vibrational energy (Hartree): 0.146157
Internal energy at 0 K (Hartree): -401.938416
Internal energy at 298.15 K (Hartree): -401.929549
Enthalpy at 298.15 K (Hartree): -401.928605
Free energy at 298.15 K (Hartree): -401.97238
Heat capacity at 298.15 K (cal/mol K): 32.706
Atomization energy at 0 K (kcal/mol): -1794.7479035351
Atomization energy at 298.15 K (kcal/mol): -1805.1821231871
Atomization enthalpy at 298.15 K (kcal/mol): -1815.2580352
Atomization free energy at 298.15 K (kcal/mol): -1673.1830950011