Molecule SMILES: OC12CC(C1)C(C2)C#N
Rotational constants A, B, C (GHz): 3.61359, 1.20139, 1.12018
Dipole moment mu (Debye): 2.9318
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1118.2078
Zero-point vibrational energy (Hartree): 0.149451
Internal energy at 0 K (Hartree): -401.956906
Internal energy at 298.15 K (Hartree): -401.949236
Enthalpy at 298.15 K (Hartree): -401.948292
Free energy at 298.15 K (Hartree): -401.98887
Heat capacity at 298.15 K (cal/mol K): 30.564
Atomization energy at 0 K (kcal/mol): -1806.3505449451
Atomization energy at 298.15 K (kcal/mol): -1817.5358928701
Atomization enthalpy at 298.15 K (kcal/mol): -1827.611804883
Atomization free energy at 298.15 K (kcal/mol): -1683.5307184111