Molecule SMILES: O=C1OC2CC=CC2=C1
Rotational constants A, B, C (GHz): 4.49009, 1.34214, 1.08506
Dipole moment mu (Debye): 5.4709
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1050.1998
Zero-point vibrational energy (Hartree): 0.11517
Internal energy at 0 K (Hartree): -420.683388
Internal energy at 298.15 K (Hartree): -420.676891
Enthalpy at 298.15 K (Hartree): -420.675947
Free energy at 298.15 K (Hartree): -420.71433
Heat capacity at 298.15 K (cal/mol K): 25.728
Atomization energy at 0 K (kcal/mol): -1647.329096692
Atomization energy at 298.15 K (kcal/mol): -1656.584854442
Atomization enthalpy at 298.15 K (kcal/mol): -1664.88177844
Atomization free energy at 298.15 K (kcal/mol): -1543.976481865