Molecule SMILES: COC(CC(C)C)C#N
Rotational constants A, B, C (GHz): 2.4093, 0.91636, 0.77519
Dipole moment mu (Debye): 3.4792
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.2847
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1594.6402
Zero-point vibrational energy (Hartree): 0.191433
Internal energy at 0 K (Hartree): -404.361198
Internal energy at 298.15 K (Hartree): -404.350101
Enthalpy at 298.15 K (Hartree): -404.349156
Free energy at 298.15 K (Hartree): -404.39824
Heat capacity at 298.15 K (cal/mol K): 39.025
Atomization energy at 0 K (kcal/mol): -2059.3621737451
Atomization energy at 298.15 K (kcal/mol): -2071.9512593031
Atomization enthalpy at 298.15 K (kcal/mol): -2084.398527827
Atomization free energy at 298.15 K (kcal/mol): -1912.9869143691