Molecule SMILES: OC12CC(C1)C21CCO1
Rotational constants A, B, C (GHz): 2.78598, 1.53252, 1.41765
Dipole moment mu (Debye): 1.7743
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1020.8915
Zero-point vibrational energy (Hartree): 0.159463
Internal energy at 0 K (Hartree): -422.960119
Internal energy at 298.15 K (Hartree): -422.952245
Enthalpy at 298.15 K (Hartree): -422.951301
Free energy at 298.15 K (Hartree): -422.99237
Heat capacity at 298.15 K (cal/mol K): 31.132
Atomization energy at 0 K (kcal/mol): -1820.2950499431
Atomization energy at 298.15 K (kcal/mol): -1832.2409387761
Atomization enthalpy at 298.15 K (kcal/mol): -1842.909846794
Atomization free energy at 298.15 K (kcal/mol): -1691.021920853