Molecule SMILES: O=C1C2C=CC3OC2C13
Rotational constants A, B, C (GHz): 3.13421, 1.86609, 1.61643
Dipole moment mu (Debye): 1.4531
Isotropic polarizability alpha (Bohr^3): 68.43
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 846.8938
Zero-point vibrational energy (Hartree): 0.114307
Internal energy at 0 K (Hartree): -420.59494
Internal energy at 298.15 K (Hartree): -420.58887
Enthalpy at 298.15 K (Hartree): -420.587926
Free energy at 298.15 K (Hartree): -420.625184
Heat capacity at 298.15 K (cal/mol K): 25.285
Atomization energy at 0 K (kcal/mol): -1591.8271806601
Atomization energy at 298.15 K (kcal/mol): -1601.3508847531
Atomization enthalpy at 298.15 K (kcal/mol): -1609.647808751
Atomization free energy at 298.15 K (kcal/mol): -1488.0365645511