Molecule SMILES: CC(C)C1OC1C#N
Rotational constants A, B, C (GHz): 3.15447, 1.45989, 1.20047
Dipole moment mu (Debye): 3.6578
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.2952
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1052.4555
Zero-point vibrational energy (Hartree): 0.140367
Internal energy at 0 K (Hartree): -363.86027
Internal energy at 298.15 K (Hartree): -363.851586
Enthalpy at 298.15 K (Hartree): -363.850642
Free energy at 298.15 K (Hartree): -363.893768
Heat capacity at 298.15 K (cal/mol K): 30.953
Atomization energy at 0 K (kcal/mol): -1649.5586361691
Atomization energy at 298.15 K (kcal/mol): -1659.218509715
Atomization enthalpy at 298.15 K (kcal/mol): -1668.702053232
Atomization free energy at 298.15 K (kcal/mol): -1536.8285268461