Molecule SMILES: CC(C)C1(C)OC1C#N
Rotational constants A, B, C (GHz): 2.19527, 1.29611, 1.06972
Dipole moment mu (Debye): 3.9784
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2903
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1246.2472
Zero-point vibrational energy (Hartree): 0.168056
Internal energy at 0 K (Hartree): -403.154595
Internal energy at 298.15 K (Hartree): -403.144435
Enthalpy at 298.15 K (Hartree): -403.143491
Free energy at 298.15 K (Hartree): -403.189679
Heat capacity at 298.15 K (cal/mol K): 36.97
Atomization energy at 0 K (kcal/mol): -1930.059551732
Atomization energy at 298.15 K (kcal/mol): -1941.4595077351
Atomization enthalpy at 298.15 K (kcal/mol): -1952.721411758
Atomization free energy at 298.15 K (kcal/mol): -1795.8265915061