Molecule SMILES: C1C2OC1C1=COC=C21
Rotational constants A, B, C (GHz): 4.27487, 1.55314, 1.36008
Dipole moment mu (Debye): 1.6628
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 919.059
Zero-point vibrational energy (Hartree): 0.115973
Internal energy at 0 K (Hartree): -420.591293
Internal energy at 298.15 K (Hartree): -420.585465
Enthalpy at 298.15 K (Hartree): -420.584521
Free energy at 298.15 K (Hartree): -420.621375
Heat capacity at 298.15 K (cal/mol K): 24.341
Atomization energy at 0 K (kcal/mol): -1589.5386553371
Atomization energy at 298.15 K (kcal/mol): -1599.214216608
Atomization enthalpy at 298.15 K (kcal/mol): -1607.511140606
Atomization free energy at 298.15 K (kcal/mol): -1485.64638277