Molecule SMILES: CC12OCC3C(C=C1)C23
Rotational constants A, B, C (GHz): 2.57346, 2.0242, 1.66276
Dipole moment mu (Debye): 1.4146
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 915.0884
Zero-point vibrational energy (Hartree): 0.161298
Internal energy at 0 K (Hartree): -385.88996
Internal energy at 298.15 K (Hartree): -385.882958
Enthalpy at 298.15 K (Hartree): -385.882014
Free energy at 298.15 K (Hartree): -385.920756
Heat capacity at 298.15 K (cal/mol K): 29.497
Atomization energy at 0 K (kcal/mol): -1912.945498775
Atomization energy at 298.15 K (kcal/mol): -1925.439202965
Atomization enthalpy at 298.15 K (kcal/mol): -1936.108110983
Atomization free energy at 298.15 K (kcal/mol): -1783.015367762