Molecule SMILES: C1CC23CCC12OCO3
Rotational constants A, B, C (GHz): 2.36983, 1.93508, 1.8271
Dipole moment mu (Debye): 1.1177
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 909.8487
Zero-point vibrational energy (Hartree): 0.160534
Internal energy at 0 K (Hartree): -422.991546
Internal energy at 298.15 K (Hartree): -422.984305
Enthalpy at 298.15 K (Hartree): -422.983361
Free energy at 298.15 K (Hartree): -423.023048
Heat capacity at 298.15 K (cal/mol K): 29.324
Atomization energy at 0 K (kcal/mol): -1840.0157752861
Atomization energy at 298.15 K (kcal/mol): -1852.3588773161
Atomization enthalpy at 298.15 K (kcal/mol): -1863.027785334
Atomization free energy at 298.15 K (kcal/mol): -1710.2726419551