Molecule SMILES: CC(C)(O)C1(CN1)C#C
Rotational constants A, B, C (GHz): 2.09941, 1.5801, 1.21859
Dipole moment mu (Debye): 2.7622
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1131.8879
Zero-point vibrational energy (Hartree): 0.167282
Internal energy at 0 K (Hartree): -403.091922
Internal energy at 298.15 K (Hartree): -403.081704
Enthalpy at 298.15 K (Hartree): -403.080759
Free energy at 298.15 K (Hartree): -403.126178
Heat capacity at 298.15 K (cal/mol K): 38.941
Atomization energy at 0 K (kcal/mol): -1890.7316801751
Atomization energy at 298.15 K (kcal/mol): -1902.095240656
Atomization enthalpy at 298.15 K (kcal/mol): -1913.35651717
Atomization free energy at 298.15 K (kcal/mol): -1755.979142497