Molecule SMILES: OC1CC23CCC12CO3
Rotational constants A, B, C (GHz): 2.60425, 1.6931, 1.51111
Dipole moment mu (Debye): 1.6161
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 973.2188
Zero-point vibrational energy (Hartree): 0.159081
Internal energy at 0 K (Hartree): -422.942746
Internal energy at 298.15 K (Hartree): -422.934932
Enthalpy at 298.15 K (Hartree): -422.933987
Free energy at 298.15 K (Hartree): -422.974771
Heat capacity at 298.15 K (cal/mol K): 31.252
Atomization energy at 0 K (kcal/mol): -1809.3933360861
Atomization energy at 298.15 K (kcal/mol): -1821.376875459
Atomization enthalpy at 298.15 K (kcal/mol): -1832.045155968
Atomization free energy at 298.15 K (kcal/mol): -1679.978389962