Molecule SMILES: OC12C3C1C1CC3C2O1
Rotational constants A, B, C (GHz): 3.38225, 1.84404, 1.68316
Dipole moment mu (Debye): 0.9353
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 852.0379
Zero-point vibrational energy (Hartree): 0.138706
Internal energy at 0 K (Hartree): -421.795561
Internal energy at 298.15 K (Hartree): -421.789471
Enthalpy at 298.15 K (Hartree): -421.788527
Free energy at 298.15 K (Hartree): -421.825581
Heat capacity at 298.15 K (cal/mol K): 26.499
Atomization energy at 0 K (kcal/mol): -1717.3760438351
Atomization energy at 298.15 K (kcal/mol): -1728.6643032361
Atomization enthalpy at 298.15 K (kcal/mol): -1738.147219244
Atomization free energy at 298.15 K (kcal/mol): -1600.073903938