Molecule SMILES: OC12C3C1C1OCC3C21
Rotational constants A, B, C (GHz): 4.0951, 1.54987, 1.42757
Dipole moment mu (Debye): 1.0245
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 924.6148
Zero-point vibrational energy (Hartree): 0.138002
Internal energy at 0 K (Hartree): -421.767599
Internal energy at 298.15 K (Hartree): -421.761115
Enthalpy at 298.15 K (Hartree): -421.760171
Free energy at 298.15 K (Hartree): -421.798088
Heat capacity at 298.15 K (cal/mol K): 27.164
Atomization energy at 0 K (kcal/mol): -1699.8296371771
Atomization energy at 298.15 K (kcal/mol): -1710.870658032
Atomization enthalpy at 298.15 K (kcal/mol): -1720.35357404
Atomization free energy at 298.15 K (kcal/mol): -1582.8217990011