Molecule SMILES: CC1C23COC12CCC3
Rotational constants A, B, C (GHz): 2.63878, 1.57408, 1.4627
Dipole moment mu (Debye): 1.7323
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1047.4551
Zero-point vibrational energy (Hartree): 0.184331
Internal energy at 0 K (Hartree): -387.052812
Internal energy at 298.15 K (Hartree): -387.044947
Enthalpy at 298.15 K (Hartree): -387.044003
Free energy at 298.15 K (Hartree): -387.084585
Heat capacity at 298.15 K (cal/mol K): 31.914
Atomization energy at 0 K (kcal/mol): -2014.7939745291
Atomization energy at 298.15 K (kcal/mol): -2028.52324394
Atomization enthalpy at 298.15 K (kcal/mol): -2040.378143968
Atomization free energy at 298.15 K (kcal/mol): -1872.105958037