Molecule SMILES: O=CC1C2OC2C1C=O
Rotational constants A, B, C (GHz): 2.22345, 1.72746, 1.17824
Dipole moment mu (Debye): 5.2262
Isotropic polarizability alpha (Bohr^3): 66.13
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1029.132
Zero-point vibrational energy (Hartree): 0.110054
Internal energy at 0 K (Hartree): -457.726956
Internal energy at 298.15 K (Hartree): -457.718903
Enthalpy at 298.15 K (Hartree): -457.717959
Free energy at 298.15 K (Hartree): -457.760376
Heat capacity at 298.15 K (cal/mol K): 28.699
Atomization energy at 0 K (kcal/mol): -1537.992556041
Atomization energy at 298.15 K (kcal/mol): -1546.2712822781
Atomization enthalpy at 298.15 K (kcal/mol): -1554.5682062761
Atomization free energy at 298.15 K (kcal/mol): -1435.938884844