Molecule SMILES: CCC1C2CC3OC1C23
Rotational constants A, B, C (GHz): 3.22454, 1.35897, 1.25456
Dipole moment mu (Debye): 1.6509
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1119.1891
Zero-point vibrational energy (Hartree): 0.183849
Internal energy at 0 K (Hartree): -387.045963
Internal energy at 298.15 K (Hartree): -387.038158
Enthalpy at 298.15 K (Hartree): -387.037214
Free energy at 298.15 K (Hartree): -387.078458
Heat capacity at 298.15 K (cal/mol K): 31.056
Atomization energy at 0 K (kcal/mol): -2010.496165388
Atomization energy at 298.15 K (kcal/mol): -2024.2630853391
Atomization enthalpy at 298.15 K (kcal/mol): -2036.117985367
Atomization free energy at 298.15 K (kcal/mol): -1868.2612103941