Molecule SMILES: CC(C)C(O)(C#C)C#N
Rotational constants A, B, C (GHz): 1.80947, 1.66778, 1.10203
Dipole moment mu (Debye): 3.2937
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2936
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1174.7145
Zero-point vibrational energy (Hartree): 0.143462
Internal energy at 0 K (Hartree): -401.922772
Internal energy at 298.15 K (Hartree): -401.912331
Enthalpy at 298.15 K (Hartree): -401.911387
Free energy at 298.15 K (Hartree): -401.957625
Heat capacity at 298.15 K (cal/mol K): 38.059
Atomization energy at 0 K (kcal/mol): -1784.9311527391
Atomization energy at 298.15 K (kcal/mol): -1794.377673225
Atomization enthalpy at 298.15 K (kcal/mol): -1804.453585238
Atomization free energy at 298.15 K (kcal/mol): -1663.924199706