Molecule SMILES: C1CC12CCC23COC3
Rotational constants A, B, C (GHz): 2.5728, 1.47412, 1.21075
Dipole moment mu (Debye): 1.9565
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1127.3743
Zero-point vibrational energy (Hartree): 0.182691
Internal energy at 0 K (Hartree): -387.040377
Internal energy at 298.15 K (Hartree): -387.031958
Enthalpy at 298.15 K (Hartree): -387.031014
Free energy at 298.15 K (Hartree): -387.074111
Heat capacity at 298.15 K (cal/mol K): 32.378
Atomization energy at 0 K (kcal/mol): -2006.990900114
Atomization energy at 298.15 K (kcal/mol): -2020.3725295391
Atomization enthalpy at 298.15 K (kcal/mol): -2032.227429567
Atomization free energy at 298.15 K (kcal/mol): -1865.5334287711