Molecule SMILES: CC(CO)C(=O)C#C
Rotational constants A, B, C (GHz): 3.94984, 1.22159, 1.02957
Dipole moment mu (Debye): 1.4766
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1127.8875
Zero-point vibrational energy (Hartree): 0.126961
Internal energy at 0 K (Hartree): -383.71415
Internal energy at 298.15 K (Hartree): -383.704768
Enthalpy at 298.15 K (Hartree): -383.703824
Free energy at 298.15 K (Hartree): -383.748578
Heat capacity at 298.15 K (cal/mol K): 32.656
Atomization energy at 0 K (kcal/mol): -1570.1379595841
Atomization energy at 298.15 K (kcal/mol): -1578.471279104
Atomization enthalpy at 298.15 K (kcal/mol): -1587.361826616
Atomization free energy at 298.15 K (kcal/mol): -1464.728997764