Molecule SMILES: O=C1OC2CC1C=CC2
Rotational constants A, B, C (GHz): 2.76195, 1.78162, 1.55795
Dipole moment mu (Debye): 4.3106
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 918.1555
Zero-point vibrational energy (Hartree): 0.139514
Internal energy at 0 K (Hartree): -421.888866
Internal energy at 298.15 K (Hartree): -421.882312
Enthalpy at 298.15 K (Hartree): -421.881368
Free energy at 298.15 K (Hartree): -421.919625
Heat capacity at 298.15 K (cal/mol K): 26.867
Atomization energy at 0 K (kcal/mol): -1775.9257710801
Atomization energy at 298.15 K (kcal/mol): -1786.922866305
Atomization enthalpy at 298.15 K (kcal/mol): -1796.405782313
Atomization free energy at 298.15 K (kcal/mol): -1659.087360334