Molecule SMILES: CC1(O)C2C3CC3(C)C12
Rotational constants A, B, C (GHz): 2.96424, 1.38125, 1.18825
Dipole moment mu (Debye): 1.317
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1139.7456
Zero-point vibrational energy (Hartree): 0.181294
Internal energy at 0 K (Hartree): -387.048424
Internal energy at 298.15 K (Hartree): -387.039591
Enthalpy at 298.15 K (Hartree): -387.038646
Free energy at 298.15 K (Hartree): -387.080971
Heat capacity at 298.15 K (cal/mol K): 35.492
Atomization energy at 0 K (kcal/mol): -2012.0404650371
Atomization energy at 298.15 K (kcal/mol): -2025.162305736
Atomization enthalpy at 298.15 K (kcal/mol): -2037.016578255
Atomization free energy at 298.15 K (kcal/mol): -1869.838140511