Molecule SMILES: C1OC2C3OC3CC=C12
Rotational constants A, B, C (GHz): 3.0863, 1.74277, 1.29787
Dipole moment mu (Debye): 2.696
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 972.7241
Zero-point vibrational energy (Hartree): 0.137578
Internal energy at 0 K (Hartree): -421.785993
Internal energy at 298.15 K (Hartree): -421.779148
Enthalpy at 298.15 K (Hartree): -421.778204
Free energy at 298.15 K (Hartree): -421.817127
Heat capacity at 298.15 K (cal/mol K): 27.277
Atomization energy at 0 K (kcal/mol): -1711.3720377231
Atomization energy at 298.15 K (kcal/mol): -1722.186527829
Atomization enthalpy at 298.15 K (kcal/mol): -1731.669443837
Atomization free energy at 298.15 K (kcal/mol): -1594.7689428521