Molecule SMILES: CC1(COC(=O)O1)C=O
Rotational constants A, B, C (GHz): 2.89346, 1.28111, 1.19875
Dipole moment mu (Debye): 4.2386
Isotropic polarizability alpha (Bohr^3): 61.53
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1073.7314
Zero-point vibrational energy (Hartree): 0.110947
Internal energy at 0 K (Hartree): -494.961127
Internal energy at 298.15 K (Hartree): -494.95282
Enthalpy at 298.15 K (Hartree): -494.951876
Free energy at 298.15 K (Hartree): -494.994749
Heat capacity at 298.15 K (cal/mol K): 29.431
Atomization energy at 0 K (kcal/mol): -1548.2611133171
Atomization energy at 298.15 K (kcal/mol): -1556.379824759
Atomization enthalpy at 298.15 K (kcal/mol): -1564.6767487571
Atomization free energy at 298.15 K (kcal/mol): -1446.078175266