Molecule SMILES: OC1C2OC11CC=CC21
Rotational constants A, B, C (GHz): 3.11737, 1.61296, 1.46936
Dipole moment mu (Debye): 2.0382
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 943.1126
Zero-point vibrational energy (Hartree): 0.13684
Internal energy at 0 K (Hartree): -421.729162
Internal energy at 298.15 K (Hartree): -421.722449
Enthalpy at 298.15 K (Hartree): -421.721505
Free energy at 298.15 K (Hartree): -421.759848
Heat capacity at 298.15 K (cal/mol K): 28.242
Atomization energy at 0 K (kcal/mol): -1675.710073744
Atomization energy at 298.15 K (kcal/mol): -1686.607395038
Atomization enthalpy at 298.15 K (kcal/mol): -1696.090311046
Atomization free energy at 298.15 K (kcal/mol): -1558.825854841