Molecule SMILES: CC1(O)C2CC2C2CC12
Rotational constants A, B, C (GHz): 2.34186, 1.7273, 1.4728
Dipole moment mu (Debye): 1.1417
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1026.813
Zero-point vibrational energy (Hartree): 0.183131
Internal energy at 0 K (Hartree): -387.068911
Internal energy at 298.15 K (Hartree): -387.060788
Enthalpy at 298.15 K (Hartree): -387.059843
Free energy at 298.15 K (Hartree): -387.100716
Heat capacity at 298.15 K (cal/mol K): 33.877
Atomization energy at 0 K (kcal/mol): -2024.8962419201
Atomization energy at 298.15 K (kcal/mol): -2038.463614009
Atomization enthalpy at 298.15 K (kcal/mol): -2050.317886528
Atomization free energy at 298.15 K (kcal/mol): -1882.228305716