Molecule SMILES: CCC12CC1(O)CC2
Rotational constants A, B, C (GHz): 3.30705, 1.59314, 1.33359
Dipole moment mu (Debye): 1.031
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1023.4306
Zero-point vibrational energy (Hartree): 0.176275
Internal energy at 0 K (Hartree): -348.981054
Internal energy at 298.15 K (Hartree): -348.972513
Enthalpy at 298.15 K (Hartree): -348.971569
Free energy at 298.15 K (Hartree): -349.013825
Heat capacity at 298.15 K (cal/mol K): 32.547
Atomization energy at 0 K (kcal/mol): -1873.613234655
Atomization energy at 298.15 K (kcal/mol): -1886.0291277291
Atomization enthalpy at 298.15 K (kcal/mol): -1897.291659261
Atomization free energy at 298.15 K (kcal/mol): -1740.6785905501