Molecule SMILES: OC12C3OC1C3C21CC1
Rotational constants A, B, C (GHz): 3.18017, 1.58227, 1.3197
Dipole moment mu (Debye): 0.7304
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 988.6801
Zero-point vibrational energy (Hartree): 0.134791
Internal energy at 0 K (Hartree): -421.706281
Internal energy at 298.15 K (Hartree): -421.698961
Enthalpy at 298.15 K (Hartree): -421.698016
Free energy at 298.15 K (Hartree): -421.737683
Heat capacity at 298.15 K (cal/mol K): 29.712
Atomization energy at 0 K (kcal/mol): -1661.352040315
Atomization energy at 298.15 K (kcal/mol): -1671.868463646
Atomization enthalpy at 298.15 K (kcal/mol): -1681.350752145
Atomization free energy at 298.15 K (kcal/mol): -1544.917117856