Molecule SMILES: CC12CC(OC1)C2C#N
Rotational constants A, B, C (GHz): 2.40672, 1.66416, 1.3494
Dipole moment mu (Debye): 4.7361
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1021.4012
Zero-point vibrational energy (Hartree): 0.148733
Internal energy at 0 K (Hartree): -401.948023
Internal energy at 298.15 K (Hartree): -401.940223
Enthalpy at 298.15 K (Hartree): -401.939278
Free energy at 298.15 K (Hartree): -401.980094
Heat capacity at 298.15 K (cal/mol K): 30.462
Atomization energy at 0 K (kcal/mol): -1800.776382498
Atomization energy at 298.15 K (kcal/mol): -1811.880154253
Atomization enthalpy at 298.15 K (kcal/mol): -1821.955438757
Atomization free energy at 298.15 K (kcal/mol): -1678.023699427