Molecule SMILES: C1CC11C2COCC1O2
Rotational constants A, B, C (GHz): 2.78218, 1.62246, 1.54019
Dipole moment mu (Debye): 1.3908
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 974.754
Zero-point vibrational energy (Hartree): 0.16079
Internal energy at 0 K (Hartree): -422.982762
Internal energy at 298.15 K (Hartree): -422.975496
Enthalpy at 298.15 K (Hartree): -422.974552
Free energy at 298.15 K (Hartree): -423.014171
Heat capacity at 298.15 K (cal/mol K): 29.372
Atomization energy at 0 K (kcal/mol): -1834.5037362301
Atomization energy at 298.15 K (kcal/mol): -1846.8311505351
Atomization enthalpy at 298.15 K (kcal/mol): -1857.5000585531
Atomization free energy at 298.15 K (kcal/mol): -1704.702244562