Molecule SMILES: C1C2OC3C4CC1(O4)C23
Rotational constants A, B, C (GHz): 3.01234, 2.23383, 1.83574
Dipole moment mu (Debye): 1.0837
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 800.9402
Zero-point vibrational energy (Hartree): 0.136843
Internal energy at 0 K (Hartree): -421.649928
Internal energy at 298.15 K (Hartree): -421.644045
Enthalpy at 298.15 K (Hartree): -421.643101
Free energy at 298.15 K (Hartree): -421.67963
Heat capacity at 298.15 K (cal/mol K): 26.304
Atomization energy at 0 K (kcal/mol): -1625.9900256381
Atomization energy at 298.15 K (kcal/mol): -1637.408179402
Atomization enthalpy at 298.15 K (kcal/mol): -1646.89109541
Atomization free energy at 298.15 K (kcal/mol): -1508.4883378791