Molecule SMILES: CC(C)C(=O)C(=O)C#C
Rotational constants A, B, C (GHz): 3.10897, 1.05398, 0.88411
Dipole moment mu (Debye): 0.4313
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.1019
HOMO-LUMO gap (Hartree): 0.1479
Electronic spatial extent r2 (Bohr^2): 1342.5669
Zero-point vibrational energy (Hartree): 0.13141
Internal energy at 0 K (Hartree): -421.820062
Internal energy at 298.15 K (Hartree): -421.809781
Enthalpy at 298.15 K (Hartree): -421.808836
Free energy at 298.15 K (Hartree): -421.85623
Heat capacity at 298.15 K (cal/mol K): 35.723
Atomization energy at 0 K (kcal/mol): -1732.7506418441
Atomization energy at 298.15 K (kcal/mol): -1741.409011026
Atomization enthalpy at 298.15 K (kcal/mol): -1750.891299525
Atomization free energy at 298.15 K (kcal/mol): -1619.306427279