Molecule SMILES: CCC12OC3C1C(C)C23
Rotational constants A, B, C (GHz): 2.48503, 1.54814, 1.14559
Dipole moment mu (Debye): 1.7677
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1163.5409
Zero-point vibrational energy (Hartree): 0.181128
Internal energy at 0 K (Hartree): -387.009054
Internal energy at 298.15 K (Hartree): -387.000352
Enthalpy at 298.15 K (Hartree): -386.999408
Free energy at 298.15 K (Hartree): -387.042359
Heat capacity at 298.15 K (cal/mol K): 33.729
Atomization energy at 0 K (kcal/mol): -1987.335435707
Atomization energy at 298.15 K (kcal/mol): -2000.539480085
Atomization enthalpy at 298.15 K (kcal/mol): -2012.394380113
Atomization free energy at 298.15 K (kcal/mol): -1845.608763003