Molecule SMILES: OC1(C=O)C2C3OC2C13
Rotational constants A, B, C (GHz): 4.42976, 1.27644, 1.12808
Dipole moment mu (Debye): 1.0088
Isotropic polarizability alpha (Bohr^3): 66.05
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1033.9783
Zero-point vibrational energy (Hartree): 0.110892
Internal energy at 0 K (Hartree): -457.667592
Internal energy at 298.15 K (Hartree): -457.660477
Enthalpy at 298.15 K (Hartree): -457.659533
Free energy at 298.15 K (Hartree): -457.699137
Heat capacity at 298.15 K (cal/mol K): 27.894
Atomization energy at 0 K (kcal/mol): -1500.7411117651
Atomization energy at 298.15 K (kcal/mol): -1509.608441444
Atomization enthalpy at 298.15 K (kcal/mol): -1517.905365442
Atomization free energy at 298.15 K (kcal/mol): -1397.510861193