Molecule SMILES: OC1C2OC2C1O
Rotational constants A, B, C (GHz): 3.50209, 3.39957, 2.30234
Dipole moment mu (Debye): 2.1889
Isotropic polarizability alpha (Bohr^3): 48.73
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 597.8613
Zero-point vibrational energy (Hartree): 0.101073
Internal energy at 0 K (Hartree): -381.536295
Internal energy at 298.15 K (Hartree): -381.52983
Enthalpy at 298.15 K (Hartree): -381.528886
Free energy at 298.15 K (Hartree): -381.567198
Heat capacity at 298.15 K (cal/mol K): 23.67
Atomization energy at 0 K (kcal/mol): -1226.047164488
Atomization energy at 298.15 K (kcal/mol): -1233.544014511
Atomization enthalpy at 298.15 K (kcal/mol): -1240.656201517
Atomization free energy at 298.15 K (kcal/mol): -1140.668289948