Molecule SMILES: CC1(O)CC1(O)CC=O
Rotational constants A, B, C (GHz): 3.16507, 1.11866, 0.97179
Dipole moment mu (Debye): 2.3521
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1258.3236
Zero-point vibrational energy (Hartree): 0.155044
Internal energy at 0 K (Hartree): -460.158546
Internal energy at 298.15 K (Hartree): -460.148702
Enthalpy at 298.15 K (Hartree): -460.147758
Free energy at 298.15 K (Hartree): -460.192875
Heat capacity at 298.15 K (cal/mol K): 36.836
Atomization energy at 0 K (kcal/mol): -1808.1339255231
Atomization energy at 298.15 K (kcal/mol): -1818.8429941171
Atomization enthalpy at 298.15 K (kcal/mol): -1829.5119021351
Atomization free energy at 298.15 K (kcal/mol): -1679.908736463