Molecule SMILES: C1C2CC11COCC1O2
Rotational constants A, B, C (GHz): 3.21276, 1.73178, 1.43169
Dipole moment mu (Debye): 1.869
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 947.4215
Zero-point vibrational energy (Hartree): 0.162593
Internal energy at 0 K (Hartree): -422.99071
Internal energy at 298.15 K (Hartree): -422.98401
Enthalpy at 298.15 K (Hartree): -422.983066
Free energy at 298.15 K (Hartree): -423.021856
Heat capacity at 298.15 K (cal/mol K): 27.669
Atomization energy at 0 K (kcal/mol): -1839.491177762
Atomization energy at 298.15 K (kcal/mol): -1852.1737621611
Atomization enthalpy at 298.15 K (kcal/mol): -1862.8426701791
Atomization free energy at 298.15 K (kcal/mol): -1709.5246512271