Molecule SMILES: CC12CC1COC2C#N
Rotational constants A, B, C (GHz): 2.39897, 1.62513, 1.2022
Dipole moment mu (Debye): 4.8621
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1074.6473
Zero-point vibrational energy (Hartree): 0.14817
Internal energy at 0 K (Hartree): -401.956776
Internal energy at 298.15 K (Hartree): -401.948562
Enthalpy at 298.15 K (Hartree): -401.947618
Free energy at 298.15 K (Hartree): -401.989465
Heat capacity at 298.15 K (cal/mol K): 31.177
Atomization energy at 0 K (kcal/mol): -1806.2689687751
Atomization energy at 298.15 K (kcal/mol): -1817.112951804
Atomization enthalpy at 298.15 K (kcal/mol): -1827.188863817
Atomization free energy at 298.15 K (kcal/mol): -1683.9040862661