Molecule SMILES: CC(C)C(O)C(=O)C=O
Rotational constants A, B, C (GHz): 2.06571, 1.31938, 0.98122
Dipole moment mu (Debye): 1.3971
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.1074
HOMO-LUMO gap (Hartree): 0.1526
Electronic spatial extent r2 (Bohr^2): 1273.3812
Zero-point vibrational energy (Hartree): 0.155111
Internal energy at 0 K (Hartree): -460.181916
Internal energy at 298.15 K (Hartree): -460.171491
Enthalpy at 298.15 K (Hartree): -460.170547
Free energy at 298.15 K (Hartree): -460.217675
Heat capacity at 298.15 K (cal/mol K): 36.88
Atomization energy at 0 K (kcal/mol): -1822.7988108531
Atomization energy at 298.15 K (kcal/mol): -1833.143296718
Atomization enthalpy at 298.15 K (kcal/mol): -1843.8122047361
Atomization free energy at 298.15 K (kcal/mol): -1695.470959663