Molecule SMILES: OC12C3CC1C1OC3C21
Rotational constants A, B, C (GHz): 3.08709, 1.92091, 1.73783
Dipole moment mu (Debye): 1.6013
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 844.1222
Zero-point vibrational energy (Hartree): 0.137485
Internal energy at 0 K (Hartree): -421.744694
Internal energy at 298.15 K (Hartree): -421.738426
Enthalpy at 298.15 K (Hartree): -421.737482
Free energy at 298.15 K (Hartree): -421.774847
Heat capacity at 298.15 K (cal/mol K): 26.987
Atomization energy at 0 K (kcal/mol): -1685.4565435321
Atomization energy at 298.15 K (kcal/mol): -1696.633106331
Atomization enthalpy at 298.15 K (kcal/mol): -1706.116022339
Atomization free energy at 298.15 K (kcal/mol): -1568.2378623321