Molecule SMILES: CC12OCC3C1C(O)C23
Rotational constants A, B, C (GHz): 2.99648, 1.73015, 1.2864
Dipole moment mu (Debye): 2.3808
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1003.0896
Zero-point vibrational energy (Hartree): 0.159814
Internal energy at 0 K (Hartree): -422.984105
Internal energy at 298.15 K (Hartree): -422.976485
Enthalpy at 298.15 K (Hartree): -422.97554
Free energy at 298.15 K (Hartree): -423.015581
Heat capacity at 298.15 K (cal/mol K): 31.006
Atomization energy at 0 K (kcal/mol): -1835.3464808171
Atomization energy at 298.15 K (kcal/mol): -1847.4517569361
Atomization enthalpy at 298.15 K (kcal/mol): -1858.120037445
Atomization free energy at 298.15 K (kcal/mol): -1705.5870322521