Molecule SMILES: CC1(CC1CO)C#N
Rotational constants A, B, C (GHz): 3.98429, 1.18884, 1.07895
Dipole moment mu (Debye): 4.8404
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1123.6603
Zero-point vibrational energy (Hartree): 0.140968
Internal energy at 0 K (Hartree): -363.86084
Internal energy at 298.15 K (Hartree): -363.851962
Enthalpy at 298.15 K (Hartree): -363.851018
Free energy at 298.15 K (Hartree): -363.894367
Heat capacity at 298.15 K (cal/mol K): 31.676
Atomization energy at 0 K (kcal/mol): -1649.916316299
Atomization energy at 298.15 K (kcal/mol): -1659.4544530991
Atomization enthalpy at 298.15 K (kcal/mol): -1668.937996616
Atomization free energy at 298.15 K (kcal/mol): -1537.204404737