Molecule SMILES: CC1C(C)(C)C1(O)C#N
Rotational constants A, B, C (GHz): 2.05132, 1.43667, 1.19138
Dipole moment mu (Debye): 3.8402
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1182.4897
Zero-point vibrational energy (Hartree): 0.167716
Internal energy at 0 K (Hartree): -403.15796
Internal energy at 298.15 K (Hartree): -403.147454
Enthalpy at 298.15 K (Hartree): -403.14651
Free energy at 298.15 K (Hartree): -403.192638
Heat capacity at 298.15 K (cal/mol K): 38.483
Atomization energy at 0 K (kcal/mol): -1932.1711195171
Atomization energy at 298.15 K (kcal/mol): -1943.3539574061
Atomization enthalpy at 298.15 K (kcal/mol): -1954.615861429
Atomization free energy at 298.15 K (kcal/mol): -1797.6833906371