Molecule SMILES: CC(C)C(O)(CO)C#N
Rotational constants A, B, C (GHz): 2.0807, 1.41042, 1.03797
Dipole moment mu (Debye): 2.7946
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2893
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1236.9125
Zero-point vibrational energy (Hartree): 0.168477
Internal energy at 0 K (Hartree): -440.299284
Internal energy at 298.15 K (Hartree): -440.288825
Enthalpy at 298.15 K (Hartree): -440.287881
Free energy at 298.15 K (Hartree): -440.334282
Heat capacity at 298.15 K (cal/mol K): 38.477
Atomization energy at 0 K (kcal/mol): -1884.1773486701
Atomization energy at 298.15 K (kcal/mol): -1895.389051973
Atomization enthalpy at 298.15 K (kcal/mol): -1906.6509559961
Atomization free energy at 298.15 K (kcal/mol): -1749.634398998