Molecule SMILES: CC1OCCC(=O)C1O
Rotational constants A, B, C (GHz): 2.32898, 1.54724, 1.15987
Dipole moment mu (Debye): 0.5477
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1119.4397
Zero-point vibrational energy (Hartree): 0.158759
Internal energy at 0 K (Hartree): -460.184524
Internal energy at 298.15 K (Hartree): -460.175625
Enthalpy at 298.15 K (Hartree): -460.17468
Free energy at 298.15 K (Hartree): -460.218024
Heat capacity at 298.15 K (cal/mol K): 33.431
Atomization energy at 0 K (kcal/mol): -1824.4353543251
Atomization energy at 298.15 K (kcal/mol): -1835.7374189241
Atomization enthalpy at 298.15 K (kcal/mol): -1846.4056994331
Atomization free energy at 298.15 K (kcal/mol): -1695.6899603041