Molecule SMILES: OC1C2C=CC1C2O
Rotational constants A, B, C (GHz): 3.28152, 2.14168, 1.73591
Dipole moment mu (Debye): 2.5552
Isotropic polarizability alpha (Bohr^3): 64.72
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 792.8859
Zero-point vibrational energy (Hartree): 0.131532
Internal energy at 0 K (Hartree): -383.699388
Internal energy at 298.15 K (Hartree): -383.692737
Enthalpy at 298.15 K (Hartree): -383.691793
Free energy at 298.15 K (Hartree): -383.729671
Heat capacity at 298.15 K (cal/mol K): 27.219
Atomization energy at 0 K (kcal/mol): -1560.8746717261
Atomization energy at 298.15 K (kcal/mol): -1570.9217183251
Atomization enthalpy at 298.15 K (kcal/mol): -1579.812265837
Atomization free energy at 298.15 K (kcal/mol): -1452.864685101