Molecule SMILES: CC1CC11CC(O1)C#N
Rotational constants A, B, C (GHz): 4.71917, 0.9118, 0.87654
Dipole moment mu (Debye): 4.4837
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1361.1307
Zero-point vibrational energy (Hartree): 0.146467
Internal energy at 0 K (Hartree): -401.92797
Internal energy at 298.15 K (Hartree): -401.919182
Enthalpy at 298.15 K (Hartree): -401.918238
Free energy at 298.15 K (Hartree): -401.962017
Heat capacity at 298.15 K (cal/mol K): 32.376
Atomization energy at 0 K (kcal/mol): -1788.1929445211
Atomization energy at 298.15 K (kcal/mol): -1798.6767373841
Atomization enthalpy at 298.15 K (kcal/mol): -1808.752649397
Atomization free energy at 298.15 K (kcal/mol): -1666.6802192341