Molecule SMILES: c1coc2c1CC=C2
Rotational constants A, B, C (GHz): 5.11034, 2.13446, 1.51967
Dipole moment mu (Debye): 1.0087
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.1924
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 781.2602
Zero-point vibrational energy (Hartree): 0.109825
Internal energy at 0 K (Hartree): -345.434932
Internal energy at 298.15 K (Hartree): -345.429249
Enthalpy at 298.15 K (Hartree): -345.428305
Free energy at 298.15 K (Hartree): -345.464462
Heat capacity at 298.15 K (cal/mol K): 22.957
Atomization energy at 0 K (kcal/mol): -1531.9446242991
Atomization energy at 298.15 K (kcal/mol): -1540.8226216311
Atomization enthalpy at 298.15 K (kcal/mol): -1548.527177133
Atomization free energy at 298.15 K (kcal/mol): -1437.0891088411