Molecule SMILES: CCC1CC11OC2CC12
Rotational constants A, B, C (GHz): 3.95769, 0.99838, 0.95675
Dipole moment mu (Debye): 1.4738
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1354.5307
Zero-point vibrational energy (Hartree): 0.18152
Internal energy at 0 K (Hartree): -387.032609
Internal energy at 298.15 K (Hartree): -387.023885
Enthalpy at 298.15 K (Hartree): -387.022941
Free energy at 298.15 K (Hartree): -387.066104
Heat capacity at 298.15 K (cal/mol K): 33.817
Atomization energy at 0 K (kcal/mol): -2002.116410202
Atomization energy at 298.15 K (kcal/mol): -2015.3066493821
Atomization enthalpy at 298.15 K (kcal/mol): -2027.16154941
Atomization free energy at 298.15 K (kcal/mol): -1860.5089642081