Molecule SMILES: C1C=CC2C3OC3CC12
Rotational constants A, B, C (GHz): 2.99238, 1.77818, 1.47361
Dipole moment mu (Debye): 1.7057
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 950.1863
Zero-point vibrational energy (Hartree): 0.162569
Internal energy at 0 K (Hartree): -385.897393
Internal energy at 298.15 K (Hartree): -385.890644
Enthalpy at 298.15 K (Hartree): -385.8897
Free energy at 298.15 K (Hartree): -385.928383
Heat capacity at 298.15 K (cal/mol K): 27.929
Atomization energy at 0 K (kcal/mol): -1917.6097731721
Atomization energy at 298.15 K (kcal/mol): -1930.2622371391
Atomization enthalpy at 298.15 K (kcal/mol): -1940.931145157
Atomization free energy at 298.15 K (kcal/mol): -1787.8013789051