Molecule SMILES: OC1C2OC3C=CC2C13
Rotational constants A, B, C (GHz): 3.86081, 1.66069, 1.52954
Dipole moment mu (Debye): 1.8
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 889.7883
Zero-point vibrational energy (Hartree): 0.138883
Internal energy at 0 K (Hartree): -421.800604
Internal energy at 298.15 K (Hartree): -421.794412
Enthalpy at 298.15 K (Hartree): -421.793468
Free energy at 298.15 K (Hartree): -421.830755
Heat capacity at 298.15 K (cal/mol K): 26.769
Atomization energy at 0 K (kcal/mol): -1720.5405717221
Atomization energy at 298.15 K (kcal/mol): -1731.7648252051
Atomization enthalpy at 298.15 K (kcal/mol): -1741.247741213
Atomization free energy at 298.15 K (kcal/mol): -1603.320635504