Molecule SMILES: C1C2OC22CC=CCC12
Rotational constants A, B, C (GHz): 2.98022, 1.71518, 1.21382
Dipole moment mu (Debye): 1.8109
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1033.8495
Zero-point vibrational energy (Hartree): 0.161156
Internal energy at 0 K (Hartree): -385.868553
Internal energy at 298.15 K (Hartree): -385.86135
Enthalpy at 298.15 K (Hartree): -385.860406
Free energy at 298.15 K (Hartree): -385.900214
Heat capacity at 298.15 K (cal/mol K): 29.234
Atomization energy at 0 K (kcal/mol): -1899.5124136121
Atomization energy at 298.15 K (kcal/mol): -1911.879988493
Atomization enthalpy at 298.15 K (kcal/mol): -1922.548896511
Atomization free energy at 298.15 K (kcal/mol): -1770.125077884