Molecule SMILES: C1CC23CC(CO2)OC13
Rotational constants A, B, C (GHz): 2.98499, 1.90429, 1.55459
Dipole moment mu (Debye): 0.9405
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 914.6816
Zero-point vibrational energy (Hartree): 0.162391
Internal energy at 0 K (Hartree): -423.000978
Internal energy at 298.15 K (Hartree): -422.994505
Enthalpy at 298.15 K (Hartree): -422.99356
Free energy at 298.15 K (Hartree): -423.031374
Heat capacity at 298.15 K (cal/mol K): 27.908
Atomization energy at 0 K (kcal/mol): -1845.934440174
Atomization energy at 298.15 K (kcal/mol): -1858.7594691161
Atomization enthalpy at 298.15 K (kcal/mol): -1869.4277496251
Atomization free energy at 298.15 K (kcal/mol): -1715.4972818891