Molecule SMILES: OC12CC(C1)(C2)C#N
Rotational constants A, B, C (GHz): 6.09174, 1.32198, 1.32038
Dipole moment mu (Debye): 4.1323
Isotropic polarizability alpha (Bohr^3): 67.14
HOMO energy (Hartree): -0.2813
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 932.5324
Zero-point vibrational energy (Hartree): 0.119544
Internal energy at 0 K (Hartree): -362.630793
Internal energy at 298.15 K (Hartree): -362.62385
Enthalpy at 298.15 K (Hartree): -362.622906
Free energy at 298.15 K (Hartree): -362.661672
Heat capacity at 298.15 K (cal/mol K): 26.956
Atomization energy at 0 K (kcal/mol): -1505.90237329
Atomization energy at 298.15 K (kcal/mol): -1514.8776345171
Atomization enthalpy at 298.15 K (kcal/mol): -1523.175186024
Atomization free energy at 298.15 K (kcal/mol): -1404.899779668