Molecule SMILES: C1C2C3C2C2OC3C12
Rotational constants A, B, C (GHz): 4.03793, 2.77969, 2.43617
Dipole moment mu (Debye): 1.8822
Isotropic polarizability alpha (Bohr^3): 65.13
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0919
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 645.3265
Zero-point vibrational energy (Hartree): 0.134664
Internal energy at 0 K (Hartree): -346.576507
Internal energy at 298.15 K (Hartree): -346.571639
Enthalpy at 298.15 K (Hartree): -346.570695
Free energy at 298.15 K (Hartree): -346.605114
Heat capacity at 298.15 K (cal/mol K): 21.669
Atomization energy at 0 K (kcal/mol): -1620.44159106
Atomization energy at 298.15 K (kcal/mol): -1631.6081137151
Atomization enthalpy at 298.15 K (kcal/mol): -1640.498661227
Atomization free energy at 298.15 K (kcal/mol): -1511.6359230231