Molecule SMILES: O=C1CC2OCC=CC12
Rotational constants A, B, C (GHz): 3.01713, 1.54629, 1.18688
Dipole moment mu (Debye): 2.918
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1040.9851
Zero-point vibrational energy (Hartree): 0.13663
Internal energy at 0 K (Hartree): -421.834802
Internal energy at 298.15 K (Hartree): -421.827464
Enthalpy at 298.15 K (Hartree): -421.82652
Free energy at 298.15 K (Hartree): -421.866845
Heat capacity at 298.15 K (cal/mol K): 28.592
Atomization energy at 0 K (kcal/mol): -1742.0001245041
Atomization energy at 298.15 K (kcal/mol): -1752.5052526731
Atomization enthalpy at 298.15 K (kcal/mol): -1761.988168681
Atomization free energy at 298.15 K (kcal/mol): -1625.9674353141