Molecule SMILES: O=CC12OC3C1C2C3=O
Rotational constants A, B, C (GHz): 4.21177, 1.28428, 1.1456
Dipole moment mu (Debye): 2.2497
Isotropic polarizability alpha (Bohr^3): 63.31
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1012.4586
Zero-point vibrational energy (Hartree): 0.087232
Internal energy at 0 K (Hartree): -456.508937
Internal energy at 298.15 K (Hartree): -456.501852
Enthalpy at 298.15 K (Hartree): -456.500908
Free energy at 298.15 K (Hartree): -456.540823
Heat capacity at 298.15 K (cal/mol K): 26.26
Atomization energy at 0 K (kcal/mol): -1401.5262912841
Atomization energy at 298.15 K (kcal/mol): -1408.635340745
Atomization enthalpy at 298.15 K (kcal/mol): -1415.746272733
Atomization free energy at 298.15 K (kcal/mol): -1311.880983053