Molecule SMILES: CC(C)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.8352, 1.85002, 1.348
Dipole moment mu (Debye): 3.8706
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2973
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 957.8777
Zero-point vibrational energy (Hartree): 0.140529
Internal energy at 0 K (Hartree): -363.85814
Internal energy at 298.15 K (Hartree): -363.849599
Enthalpy at 298.15 K (Hartree): -363.848655
Free energy at 298.15 K (Hartree): -363.891067
Heat capacity at 298.15 K (cal/mol K): 31.133
Atomization energy at 0 K (kcal/mol): -1648.222041999
Atomization energy at 298.15 K (kcal/mol): -1657.9716493321
Atomization enthalpy at 298.15 K (kcal/mol): -1667.455192849
Atomization free energy at 298.15 K (kcal/mol): -1535.1336250371