Molecule SMILES: COC(=O)C(=O)CCO
Rotational constants A, B, C (GHz): 4.63769, 0.73046, 0.63853
Dipole moment mu (Debye): 0.6412
Isotropic polarizability alpha (Bohr^3): 66.6
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0713
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 1697.6193
Zero-point vibrational energy (Hartree): 0.132267
Internal energy at 0 K (Hartree): -496.131245
Internal energy at 298.15 K (Hartree): -496.120776
Enthalpy at 298.15 K (Hartree): -496.119832
Free energy at 298.15 K (Hartree): -496.168502
Heat capacity at 298.15 K (cal/mol K): 34.652
Atomization energy at 0 K (kcal/mol): -1654.6690694651
Atomization energy at 298.15 K (kcal/mol): -1663.2082119371
Atomization enthalpy at 298.15 K (kcal/mol): -1672.691127945
Atomization free energy at 298.15 K (kcal/mol): -1541.3961648571