Molecule SMILES: CC(O)C1(CC=O)CO1
Rotational constants A, B, C (GHz): 3.12805, 1.01065, 0.85379
Dipole moment mu (Debye): 1.4992
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1362.7539
Zero-point vibrational energy (Hartree): 0.15591
Internal energy at 0 K (Hartree): -460.148619
Internal energy at 298.15 K (Hartree): -460.138884
Enthalpy at 298.15 K (Hartree): -460.13794
Free energy at 298.15 K (Hartree): -460.183795
Heat capacity at 298.15 K (cal/mol K): 35.358
Atomization energy at 0 K (kcal/mol): -1801.9046436801
Atomization energy at 298.15 K (kcal/mol): -1812.6821107551
Atomization enthalpy at 298.15 K (kcal/mol): -1823.3510187731
Atomization free energy at 298.15 K (kcal/mol): -1674.210954743