Molecule SMILES: CC1=C2COC2C2CC12
Rotational constants A, B, C (GHz): 2.41916, 1.924, 1.26531
Dipole moment mu (Debye): 1.8229
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1033.6444
Zero-point vibrational energy (Hartree): 0.160387
Internal energy at 0 K (Hartree): -385.84569
Internal energy at 298.15 K (Hartree): -385.838061
Enthalpy at 298.15 K (Hartree): -385.837117
Free energy at 298.15 K (Hartree): -385.877555
Heat capacity at 298.15 K (cal/mol K): 30.186
Atomization energy at 0 K (kcal/mol): -1885.165675345
Atomization energy at 298.15 K (kcal/mol): -1897.265931392
Atomization enthalpy at 298.15 K (kcal/mol): -1907.93483941
Atomization free energy at 298.15 K (kcal/mol): -1755.906351453