Molecule SMILES: C1OC1C12CC3C(O1)C23
Rotational constants A, B, C (GHz): 4.08846, 1.3309, 1.24995
Dipole moment mu (Debye): 0.7158
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1028.948
Zero-point vibrational energy (Hartree): 0.135861
Internal energy at 0 K (Hartree): -421.727279
Internal energy at 298.15 K (Hartree): -421.720206
Enthalpy at 298.15 K (Hartree): -421.719262
Free energy at 298.15 K (Hartree): -421.759242
Heat capacity at 298.15 K (cal/mol K): 27.863
Atomization energy at 0 K (kcal/mol): -1674.5284742971
Atomization energy at 298.15 K (kcal/mol): -1685.1998923511
Atomization enthalpy at 298.15 K (kcal/mol): -1694.682808359
Atomization free energy at 298.15 K (kcal/mol): -1558.4455843871