Molecule SMILES: COC(=O)C1OC1C=O
Rotational constants A, B, C (GHz): 2.47915, 1.36629, 1.10833
Dipole moment mu (Debye): 1.3448
Isotropic polarizability alpha (Bohr^3): 63.24
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1124.1419
Zero-point vibrational energy (Hartree): 0.109099
Internal energy at 0 K (Hartree): -494.900482
Internal energy at 298.15 K (Hartree): -494.8912
Enthalpy at 298.15 K (Hartree): -494.890256
Free energy at 298.15 K (Hartree): -494.936504
Heat capacity at 298.15 K (cal/mol K): 30.754
Atomization energy at 0 K (kcal/mol): -1510.2058300121
Atomization energy at 298.15 K (kcal/mol): -1517.7127201791
Atomization enthalpy at 298.15 K (kcal/mol): -1526.0096441771
Atomization free energy at 298.15 K (kcal/mol): -1409.5289135611