Molecule SMILES: OC1C2C3OC3C1C2=O
Rotational constants A, B, C (GHz): 2.92372, 1.77159, 1.43583
Dipole moment mu (Debye): 1.5156
Isotropic polarizability alpha (Bohr^3): 63.57
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 896.9653
Zero-point vibrational energy (Hartree): 0.113672
Internal energy at 0 K (Hartree): -457.722084
Internal energy at 298.15 K (Hartree): -457.715576
Enthalpy at 298.15 K (Hartree): -457.714632
Free energy at 298.15 K (Hartree): -457.752795
Heat capacity at 298.15 K (cal/mol K): 26.69
Atomization energy at 0 K (kcal/mol): -1534.9353321931
Atomization energy at 298.15 K (kcal/mol): -1544.183559835
Atomization enthalpy at 298.15 K (kcal/mol): -1552.480483833
Atomization free energy at 298.15 K (kcal/mol): -1431.181739115