Molecule SMILES: C1C2CC3COC2C1O3
Rotational constants A, B, C (GHz): 2.72687, 1.98488, 1.87217
Dipole moment mu (Debye): 1.2699
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 864.8454
Zero-point vibrational energy (Hartree): 0.163784
Internal energy at 0 K (Hartree): -423.021328
Internal energy at 298.15 K (Hartree): -423.015113
Enthalpy at 298.15 K (Hartree): -423.014169
Free energy at 298.15 K (Hartree): -423.051512
Heat capacity at 298.15 K (cal/mol K): 26.787
Atomization energy at 0 K (kcal/mol): -1858.7042483241
Atomization energy at 298.15 K (kcal/mol): -1871.691174588
Atomization enthalpy at 298.15 K (kcal/mol): -1882.360082606
Atomization free energy at 298.15 K (kcal/mol): -1728.1340581311