Molecule SMILES: O=C1C2C3OC(C23)C1=O
Rotational constants A, B, C (GHz): 2.85116, 1.95972, 1.4058
Dipole moment mu (Debye): 5.1124
Isotropic polarizability alpha (Bohr^3): 61.64
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0886
HOMO-LUMO gap (Hartree): 0.1492
Electronic spatial extent r2 (Bohr^2): 870.4611
Zero-point vibrational energy (Hartree): 0.089538
Internal energy at 0 K (Hartree): -456.537235
Internal energy at 298.15 K (Hartree): -456.530828
Enthalpy at 298.15 K (Hartree): -456.529884
Free energy at 298.15 K (Hartree): -456.568189
Heat capacity at 298.15 K (cal/mol K): 24.839
Atomization energy at 0 K (kcal/mol): -1419.2835409661
Atomization energy at 298.15 K (kcal/mol): -1426.818041529
Atomization enthalpy at 298.15 K (kcal/mol): -1433.928973517
Atomization free energy at 298.15 K (kcal/mol): -1329.053394347