Molecule SMILES: CCC12C3OC1CC23C
Rotational constants A, B, C (GHz): 2.4051, 1.50731, 1.18591
Dipole moment mu (Debye): 1.9997
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1167.6699
Zero-point vibrational energy (Hartree): 0.181662
Internal energy at 0 K (Hartree): -387.034648
Internal energy at 298.15 K (Hartree): -387.025802
Enthalpy at 298.15 K (Hartree): -387.024858
Free energy at 298.15 K (Hartree): -387.068153
Heat capacity at 298.15 K (cal/mol K): 33.859
Atomization energy at 0 K (kcal/mol): -2003.3959010531
Atomization energy at 298.15 K (kcal/mol): -2016.5095841351
Atomization enthalpy at 298.15 K (kcal/mol): -2028.364484163
Atomization free energy at 298.15 K (kcal/mol): -1861.794730149