Molecule SMILES: CC1CC2C(C#N)C12O
Rotational constants A, B, C (GHz): 2.12841, 1.54006, 1.30813
Dipole moment mu (Debye): 3.2358
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1077.1528
Zero-point vibrational energy (Hartree): 0.146993
Internal energy at 0 K (Hartree): -401.935357
Internal energy at 298.15 K (Hartree): -401.926621
Enthalpy at 298.15 K (Hartree): -401.925677
Free energy at 298.15 K (Hartree): -401.968339
Heat capacity at 298.15 K (cal/mol K): 33.161
Atomization energy at 0 K (kcal/mol): -1792.8283535041
Atomization energy at 298.15 K (kcal/mol): -1803.3447768351
Atomization enthalpy at 298.15 K (kcal/mol): -1813.420688848
Atomization free energy at 298.15 K (kcal/mol): -1670.6473311321