Molecule SMILES: C1CC23OC4C2OC34C1
Rotational constants A, B, C (GHz): 2.94329, 1.94573, 1.67446
Dipole moment mu (Debye): 0.9702
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 869.5024
Zero-point vibrational energy (Hartree): 0.136299
Internal energy at 0 K (Hartree): -421.705238
Internal energy at 298.15 K (Hartree): -421.698689
Enthalpy at 298.15 K (Hartree): -421.697745
Free energy at 298.15 K (Hartree): -421.735894
Heat capacity at 298.15 K (cal/mol K): 27.226
Atomization energy at 0 K (kcal/mol): -1660.6975484281
Atomization energy at 298.15 K (kcal/mol): -1671.697781198
Atomization enthalpy at 298.15 K (kcal/mol): -1681.180697206
Atomization free energy at 298.15 K (kcal/mol): -1543.794504255