Molecule SMILES: CC1CCC11C2CC1O2
Rotational constants A, B, C (GHz): 2.94085, 1.48326, 1.20516
Dipole moment mu (Debye): 1.9614
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1110.4846
Zero-point vibrational energy (Hartree): 0.182444
Internal energy at 0 K (Hartree): -387.009087
Internal energy at 298.15 K (Hartree): -387.000958
Enthalpy at 298.15 K (Hartree): -387.000014
Free energy at 298.15 K (Hartree): -387.041714
Heat capacity at 298.15 K (cal/mol K): 32.328
Atomization energy at 0 K (kcal/mol): -1987.3561435041
Atomization energy at 298.15 K (kcal/mol): -2000.9197505391
Atomization enthalpy at 298.15 K (kcal/mol): -2012.774650567
Atomization free energy at 298.15 K (kcal/mol): -1845.2040196981