Molecule SMILES: OC12C3OC3C3C1CC23
Rotational constants A, B, C (GHz): 2.9595, 2.01108, 1.50654
Dipole moment mu (Debye): 2.6986
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 884.0606
Zero-point vibrational energy (Hartree): 0.137101
Internal energy at 0 K (Hartree): -421.747204
Internal energy at 298.15 K (Hartree): -421.740655
Enthalpy at 298.15 K (Hartree): -421.739711
Free energy at 298.15 K (Hartree): -421.777659
Heat capacity at 298.15 K (cal/mol K): 27.677
Atomization energy at 0 K (kcal/mol): -1687.0315911221
Atomization energy at 298.15 K (kcal/mol): -1698.031823892
Atomization enthalpy at 298.15 K (kcal/mol): -1707.5147399
Atomization free energy at 298.15 K (kcal/mol): -1570.00241764