Molecule SMILES: CC1=CCC2COC12
Rotational constants A, B, C (GHz): 3.22676, 2.21104, 1.50646
Dipole moment mu (Debye): 1.6307
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 878.8411
Zero-point vibrational energy (Hartree): 0.155179
Internal energy at 0 K (Hartree): -347.804386
Internal energy at 298.15 K (Hartree): -347.797216
Enthalpy at 298.15 K (Hartree): -347.796272
Free energy at 298.15 K (Hartree): -347.83575
Heat capacity at 298.15 K (cal/mol K): 27.401
Atomization energy at 0 K (kcal/mol): -1763.0950945571
Atomization energy at 298.15 K (kcal/mol): -1774.5941969821
Atomization enthalpy at 298.15 K (kcal/mol): -1784.670736504
Atomization free energy at 298.15 K (kcal/mol): -1642.6485070611