Molecule SMILES: C1C(CO1)OC=O
Rotational constants A, B, C (GHz): 9.96411, 1.33561, 1.25859
Dipole moment mu (Debye): 2.762
Isotropic polarizability alpha (Bohr^3): 51.86
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 893.7294
Zero-point vibrational energy (Hartree): 0.100926
Internal energy at 0 K (Hartree): -381.581036
Internal energy at 298.15 K (Hartree): -381.574238
Enthalpy at 298.15 K (Hartree): -381.573294
Free energy at 298.15 K (Hartree): -381.612912
Heat capacity at 298.15 K (cal/mol K): 22.61
Atomization energy at 0 K (kcal/mol): -1254.122544657
Atomization energy at 298.15 K (kcal/mol): -1261.410434183
Atomization enthalpy at 298.15 K (kcal/mol): -1268.522621189
Atomization free energy at 298.15 K (kcal/mol): -1169.354236374