Molecule SMILES: OC12C3CC1C3C21CO1
Rotational constants A, B, C (GHz): 3.19384, 1.60541, 1.33536
Dipole moment mu (Debye): 2.5674
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 981.6795
Zero-point vibrational energy (Hartree): 0.135194
Internal energy at 0 K (Hartree): -421.719103
Internal energy at 298.15 K (Hartree): -421.711761
Enthalpy at 298.15 K (Hartree): -421.710816
Free energy at 298.15 K (Hartree): -421.750547
Heat capacity at 298.15 K (cal/mol K): 29.37
Atomization energy at 0 K (kcal/mol): -1669.3979607131
Atomization energy at 298.15 K (kcal/mol): -1679.9005788461
Atomization enthalpy at 298.15 K (kcal/mol): -1689.382867345
Atomization free energy at 298.15 K (kcal/mol): -1552.9893936321