Molecule SMILES: CC(=O)C1OC1(C)CO
Rotational constants A, B, C (GHz): 3.53052, 0.93579, 0.87724
Dipole moment mu (Debye): 3.1705
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1391.6481
Zero-point vibrational energy (Hartree): 0.155293
Internal energy at 0 K (Hartree): -460.160964
Internal energy at 298.15 K (Hartree): -460.150735
Enthalpy at 298.15 K (Hartree): -460.149791
Free energy at 298.15 K (Hartree): -460.196632
Heat capacity at 298.15 K (cal/mol K): 36.354
Atomization energy at 0 K (kcal/mol): -1809.6512422851
Atomization energy at 298.15 K (kcal/mol): -1820.118719914
Atomization enthalpy at 298.15 K (kcal/mol): -1830.787627932
Atomization free energy at 298.15 K (kcal/mol): -1682.2662877761