Molecule SMILES: CCC1C2C3OCC1C23
Rotational constants A, B, C (GHz): 2.99496, 1.44115, 1.29019
Dipole moment mu (Debye): 1.4967
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1094.1443
Zero-point vibrational energy (Hartree): 0.184465
Internal energy at 0 K (Hartree): -387.062621
Internal energy at 298.15 K (Hartree): -387.054892
Enthalpy at 298.15 K (Hartree): -387.053948
Free energy at 298.15 K (Hartree): -387.094714
Heat capacity at 298.15 K (cal/mol K): 31.133
Atomization energy at 0 K (kcal/mol): -2020.94921031
Atomization energy at 298.15 K (kcal/mol): -2034.7638209451
Atomization enthalpy at 298.15 K (kcal/mol): -2046.618720973
Atomization free energy at 298.15 K (kcal/mol): -1878.4619966981