Molecule SMILES: O=CCC1CC11CCC1
Rotational constants A, B, C (GHz): 4.70554, 0.74821, 0.7192
Dipole moment mu (Debye): 3.0313
Isotropic polarizability alpha (Bohr^3): 84.93
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1620.1473
Zero-point vibrational energy (Hartree): 0.18122
Internal energy at 0 K (Hartree): -387.075627
Internal energy at 298.15 K (Hartree): -387.066302
Enthalpy at 298.15 K (Hartree): -387.065358
Free energy at 298.15 K (Hartree): -387.111019
Heat capacity at 298.15 K (cal/mol K): 34.03
Atomization energy at 0 K (kcal/mol): -2029.110592364
Atomization energy at 298.15 K (kcal/mol): -2041.9236986351
Atomization enthalpy at 298.15 K (kcal/mol): -2053.778598663
Atomization free energy at 298.15 K (kcal/mol): -1888.693530943