Molecule SMILES: OC1C2CC3COC2C13
Rotational constants A, B, C (GHz): 3.58035, 1.55465, 1.46329
Dipole moment mu (Debye): 1.5127
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 952.4221
Zero-point vibrational energy (Hartree): 0.162917
Internal energy at 0 K (Hartree): -423.013982
Internal energy at 298.15 K (Hartree): -423.00729
Enthalpy at 298.15 K (Hartree): -423.006346
Free energy at 298.15 K (Hartree): -423.044663
Heat capacity at 298.15 K (cal/mol K): 28.243
Atomization energy at 0 K (kcal/mol): -1854.0945672101
Atomization energy at 298.15 K (kcal/mol): -1866.782171681
Atomization enthalpy at 298.15 K (kcal/mol): -1877.451079699
Atomization free energy at 298.15 K (kcal/mol): -1723.8362489901