Molecule SMILES: c1coc2c1C=CC2
Rotational constants A, B, C (GHz): 5.1175, 2.13031, 1.51829
Dipole moment mu (Debye): 0.3907
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.1976
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 781.7285
Zero-point vibrational energy (Hartree): 0.109835
Internal energy at 0 K (Hartree): -345.432255
Internal energy at 298.15 K (Hartree): -345.426553
Enthalpy at 298.15 K (Hartree): -345.425609
Free energy at 298.15 K (Hartree): -345.461824
Heat capacity at 298.15 K (cal/mol K): 22.966
Atomization energy at 0 K (kcal/mol): -1530.264782706
Atomization energy at 298.15 K (kcal/mol): -1539.1308573671
Atomization enthalpy at 298.15 K (kcal/mol): -1546.835412869
Atomization free energy at 298.15 K (kcal/mol): -1435.433740099