Molecule SMILES: CC1(CC2(O)CC12)C#N
Rotational constants A, B, C (GHz): 2.74141, 1.34964, 1.09846
Dipole moment mu (Debye): 5.1845
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1141.482
Zero-point vibrational energy (Hartree): 0.146439
Internal energy at 0 K (Hartree): -401.932339
Internal energy at 298.15 K (Hartree): -401.923571
Enthalpy at 298.15 K (Hartree): -401.922627
Free energy at 298.15 K (Hartree): -401.965292
Heat capacity at 298.15 K (cal/mol K): 33.651
Atomization energy at 0 K (kcal/mol): -1790.9345313421
Atomization energy at 298.15 K (kcal/mol): -1801.430874385
Atomization enthalpy at 298.15 K (kcal/mol): -1811.506786398
Atomization free energy at 298.15 K (kcal/mol): -1668.735311209