Molecule SMILES: C1C=CC2C3OC3C=C12
Rotational constants A, B, C (GHz): 3.5582, 1.64562, 1.3092
Dipole moment mu (Debye): 1.8412
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 968.1547
Zero-point vibrational energy (Hartree): 0.138322
Internal energy at 0 K (Hartree): -384.676927
Internal energy at 298.15 K (Hartree): -384.670444
Enthalpy at 298.15 K (Hartree): -384.6695
Free energy at 298.15 K (Hartree): -384.707623
Heat capacity at 298.15 K (cal/mol K): 26.776
Atomization energy at 0 K (kcal/mol): -1779.607993892
Atomization energy at 298.15 K (kcal/mol): -1790.650269765
Atomization enthalpy at 298.15 K (kcal/mol): -1800.133185773
Atomization free energy at 298.15 K (kcal/mol): -1662.9860737511