Molecule SMILES: C1OC23COC2C=CC13
Rotational constants A, B, C (GHz): 2.68917, 2.02587, 1.41288
Dipole moment mu (Debye): 2.2826
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 924.7449
Zero-point vibrational energy (Hartree): 0.137824
Internal energy at 0 K (Hartree): -421.790029
Internal energy at 298.15 K (Hartree): -421.783321
Enthalpy at 298.15 K (Hartree): -421.782377
Free energy at 298.15 K (Hartree): -421.821076
Heat capacity at 298.15 K (cal/mol K): 26.83
Atomization energy at 0 K (kcal/mol): -1713.9046640471
Atomization energy at 298.15 K (kcal/mol): -1724.8051228861
Atomization enthalpy at 298.15 K (kcal/mol): -1734.288038894
Atomization free energy at 298.15 K (kcal/mol): -1597.246975893