Molecule SMILES: CCC12OC(C1O)C2O
Rotational constants A, B, C (GHz): 1.99467, 1.59982, 1.1763
Dipole moment mu (Debye): 2.1671
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1142.4697
Zero-point vibrational energy (Hartree): 0.157342
Internal energy at 0 K (Hartree): -460.096661
Internal energy at 298.15 K (Hartree): -460.087609
Enthalpy at 298.15 K (Hartree): -460.086665
Free energy at 298.15 K (Hartree): -460.130332
Heat capacity at 298.15 K (cal/mol K): 34.339
Atomization energy at 0 K (kcal/mol): -1769.3005310581
Atomization energy at 298.15 K (kcal/mol): -1780.50658678
Atomization enthalpy at 298.15 K (kcal/mol): -1791.175494798
Atomization free energy at 298.15 K (kcal/mol): -1640.662441076