Molecule SMILES: CC(O)C(=O)C(C)C=O
Rotational constants A, B, C (GHz): 2.25467, 1.20476, 0.9101
Dipole moment mu (Debye): 2.0301
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1323.3359
Zero-point vibrational energy (Hartree): 0.154952
Internal energy at 0 K (Hartree): -460.19274
Internal energy at 298.15 K (Hartree): -460.182141
Enthalpy at 298.15 K (Hartree): -460.181197
Free energy at 298.15 K (Hartree): -460.229222
Heat capacity at 298.15 K (cal/mol K): 36.861
Atomization energy at 0 K (kcal/mol): -1829.5909682691
Atomization energy at 298.15 K (kcal/mol): -1839.826267568
Atomization enthalpy at 298.15 K (kcal/mol): -1850.495175586
Atomization free energy at 298.15 K (kcal/mol): -1702.716806086