Molecule SMILES: O=CC12CCC1CCC2
Rotational constants A, B, C (GHz): 2.18046, 1.7293, 1.23688
Dipole moment mu (Debye): 2.6417
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1100.5765
Zero-point vibrational energy (Hartree): 0.183974
Internal energy at 0 K (Hartree): -387.109556
Internal energy at 298.15 K (Hartree): -387.10129
Enthalpy at 298.15 K (Hartree): -387.100346
Free energy at 298.15 K (Hartree): -387.142912
Heat capacity at 298.15 K (cal/mol K): 31.911
Atomization energy at 0 K (kcal/mol): -2050.401345225
Atomization energy at 298.15 K (kcal/mol): -2063.8789835271
Atomization enthalpy at 298.15 K (kcal/mol): -2075.733883555
Atomization free energy at 298.15 K (kcal/mol): -1908.7066754801