Molecule SMILES: C1CC23OC4C2C(O1)C34
Rotational constants A, B, C (GHz): 3.44152, 1.94295, 1.50937
Dipole moment mu (Debye): 0.8175
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 869.9264
Zero-point vibrational energy (Hartree): 0.137923
Internal energy at 0 K (Hartree): -421.723429
Internal energy at 298.15 K (Hartree): -421.717327
Enthalpy at 298.15 K (Hartree): -421.716383
Free energy at 298.15 K (Hartree): -421.753535
Heat capacity at 298.15 K (cal/mol K): 26.063
Atomization energy at 0 K (kcal/mol): -1672.1125646471
Atomization energy at 298.15 K (kcal/mol): -1683.39329394
Atomization enthalpy at 298.15 K (kcal/mol): -1692.876209948
Atomization free energy at 298.15 K (kcal/mol): -1554.864390524