Molecule SMILES: CCC12OC1C(=O)C2O
Rotational constants A, B, C (GHz): 3.04879, 1.27153, 1.05925
Dipole moment mu (Debye): 3.4038
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1160.0591
Zero-point vibrational energy (Hartree): 0.13355
Internal energy at 0 K (Hartree): -458.935619
Internal energy at 298.15 K (Hartree): -458.926727
Enthalpy at 298.15 K (Hartree): -458.925782
Free energy at 298.15 K (Hartree): -458.969571
Heat capacity at 298.15 K (cal/mol K): 32.438
Atomization energy at 0 K (kcal/mol): -1668.5878465941
Atomization energy at 298.15 K (kcal/mol): -1678.1171982681
Atomization enthalpy at 298.15 K (kcal/mol): -1687.5994867671
Atomization free energy at 298.15 K (kcal/mol): -1553.4970484131