Molecule SMILES: CC(C)C(CC=O)C=O
Rotational constants A, B, C (GHz): 2.2606, 1.03831, 0.757
Dipole moment mu (Debye): 4.2755
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1521.1506
Zero-point vibrational energy (Hartree): 0.177841
Internal energy at 0 K (Hartree): -424.24916
Internal energy at 298.15 K (Hartree): -424.2381
Enthalpy at 298.15 K (Hartree): -424.237156
Free energy at 298.15 K (Hartree): -424.28711
Heat capacity at 298.15 K (cal/mol K): 37.944
Atomization energy at 0 K (kcal/mol): -2001.3282588981
Atomization energy at 298.15 K (kcal/mol): -2013.0520095451
Atomization enthalpy at 298.15 K (kcal/mol): -2024.9069095731
Atomization free energy at 298.15 K (kcal/mol): -1862.2603418271