Molecule SMILES: OC12CC3OC1C1C3C21
Rotational constants A, B, C (GHz): 2.83973, 2.09374, 1.8461
Dipole moment mu (Debye): 0.6768
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 821.2533
Zero-point vibrational energy (Hartree): 0.138461
Internal energy at 0 K (Hartree): -421.79473
Internal energy at 298.15 K (Hartree): -421.788655
Enthalpy at 298.15 K (Hartree): -421.787711
Free energy at 298.15 K (Hartree): -421.824684
Heat capacity at 298.15 K (cal/mol K): 26.636
Atomization energy at 0 K (kcal/mol): -1716.8545838561
Atomization energy at 298.15 K (kcal/mol): -1728.1522558921
Atomization enthalpy at 298.15 K (kcal/mol): -1737.6351719
Atomization free energy at 298.15 K (kcal/mol): -1599.511028365