Molecule SMILES: CC12CCOC1C2C#N
Rotational constants A, B, C (GHz): 2.25733, 1.65295, 1.31199
Dipole moment mu (Debye): 4.5164
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1050.3484
Zero-point vibrational energy (Hartree): 0.148434
Internal energy at 0 K (Hartree): -401.957721
Internal energy at 298.15 K (Hartree): -401.949436
Enthalpy at 298.15 K (Hartree): -401.948492
Free energy at 298.15 K (Hartree): -401.990506
Heat capacity at 298.15 K (cal/mol K): 31.17
Atomization energy at 0 K (kcal/mol): -1806.8619647801
Atomization energy at 298.15 K (kcal/mol): -1817.66139467
Atomization enthalpy at 298.15 K (kcal/mol): -1827.737306683
Atomization free energy at 298.15 K (kcal/mol): -1684.557323135