Molecule SMILES: OC1CC23CC(O)(C2)C13
Rotational constants A, B, C (GHz): 2.91618, 1.50378, 1.24294
Dipole moment mu (Debye): 2.0061
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1055.3391
Zero-point vibrational energy (Hartree): 0.158565
Internal energy at 0 K (Hartree): -422.902411
Internal energy at 298.15 K (Hartree): -422.894349
Enthalpy at 298.15 K (Hartree): -422.893405
Free energy at 298.15 K (Hartree): -422.934392
Heat capacity at 298.15 K (cal/mol K): 32.625
Atomization energy at 0 K (kcal/mol): -1784.082760571
Atomization energy at 298.15 K (kcal/mol): -1795.9106777121
Atomization enthalpy at 298.15 K (kcal/mol): -1806.57958573
Atomization free energy at 298.15 K (kcal/mol): -1654.6402040511