Molecule SMILES: CC1(CC2C(O)C12)C#N
Rotational constants A, B, C (GHz): 3.25953, 1.28882, 1.12585
Dipole moment mu (Debye): 4.7595
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1113.15
Zero-point vibrational energy (Hartree): 0.147259
Internal energy at 0 K (Hartree): -401.929873
Internal energy at 298.15 K (Hartree): -401.921294
Enthalpy at 298.15 K (Hartree): -401.92035
Free energy at 298.15 K (Hartree): -401.962611
Heat capacity at 298.15 K (cal/mol K): 32.921
Atomization energy at 0 K (kcal/mol): -1789.3870941481
Atomization energy at 298.15 K (kcal/mol): -1800.0020363921
Atomization enthalpy at 298.15 K (kcal/mol): -1810.077948405
Atomization free energy at 298.15 K (kcal/mol): -1667.05295958