Molecule SMILES: CC(C)C#CCOC=O
Rotational constants A, B, C (GHz): 3.66202, 0.57964, 0.54706
Dipole moment mu (Debye): 4.3664
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 2061.5653
Zero-point vibrational energy (Hartree): 0.15606
Internal energy at 0 K (Hartree): -423.024029
Internal energy at 298.15 K (Hartree): -423.013307
Enthalpy at 298.15 K (Hartree): -423.012363
Free energy at 298.15 K (Hartree): -423.062702
Heat capacity at 298.15 K (cal/mol K): 36.211
Atomization energy at 0 K (kcal/mol): -1860.3991501331
Atomization energy at 298.15 K (kcal/mol): -1870.5578933341
Atomization enthalpy at 298.15 K (kcal/mol): -1881.226801352
Atomization free energy at 298.15 K (kcal/mol): -1735.1558838411