Molecule SMILES: C1OC2C3OC4CC12C34
Rotational constants A, B, C (GHz): 3.49976, 1.88345, 1.50984
Dipole moment mu (Debye): 2.1926
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 876.1149
Zero-point vibrational energy (Hartree): 0.137993
Internal energy at 0 K (Hartree): -421.735809
Internal energy at 298.15 K (Hartree): -421.729708
Enthalpy at 298.15 K (Hartree): -421.728764
Free energy at 298.15 K (Hartree): -421.76596
Heat capacity at 298.15 K (cal/mol K): 25.71
Atomization energy at 0 K (kcal/mol): -1679.8811260671
Atomization energy at 298.15 K (kcal/mol): -1691.162482869
Atomization enthalpy at 298.15 K (kcal/mol): -1700.645398877
Atomization free energy at 298.15 K (kcal/mol): -1562.661189849