Molecule SMILES: CC(C=O)C(C)C=O
Rotational constants A, B, C (GHz): 2.30094, 1.73531, 1.07702
Dipole moment mu (Debye): 4.1695
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1104.1337
Zero-point vibrational energy (Hartree): 0.149444
Internal energy at 0 K (Hartree): -384.961364
Internal energy at 298.15 K (Hartree): -384.951504
Enthalpy at 298.15 K (Hartree): -384.95056
Free energy at 298.15 K (Hartree): -384.997625
Heat capacity at 298.15 K (cal/mol K): 33.188
Atomization energy at 0 K (kcal/mol): -1724.9243495961
Atomization energy at 298.15 K (kcal/mol): -1734.734825302
Atomization enthalpy at 298.15 K (kcal/mol): -1744.811364824
Atomization free energy at 298.15 K (kcal/mol): -1607.294650001