Molecule SMILES: CC(C=O)C(C)(O)C#C
Rotational constants A, B, C (GHz): 2.4915, 1.16959, 1.02168
Dipole moment mu (Debye): 3.1488
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1251.101
Zero-point vibrational energy (Hartree): 0.153756
Internal energy at 0 K (Hartree): -423.000408
Internal energy at 298.15 K (Hartree): -422.989619
Enthalpy at 298.15 K (Hartree): -422.988675
Free energy at 298.15 K (Hartree): -423.036061
Heat capacity at 298.15 K (cal/mol K): 39.008
Atomization energy at 0 K (kcal/mol): -1845.5767600441
Atomization energy at 298.15 K (kcal/mol): -1855.693460142
Atomization enthalpy at 298.15 K (kcal/mol): -1866.36236816
Atomization free energy at 298.15 K (kcal/mol): -1718.438416572