Molecule SMILES: CCC1C2C3OC3(C)C12
Rotational constants A, B, C (GHz): 3.03118, 1.20737, 1.08091
Dipole moment mu (Debye): 2.0189
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1238.2656
Zero-point vibrational energy (Hartree): 0.181435
Internal energy at 0 K (Hartree): -387.042788
Internal energy at 298.15 K (Hartree): -387.0339
Enthalpy at 298.15 K (Hartree): -387.032956
Free energy at 298.15 K (Hartree): -387.076307
Heat capacity at 298.15 K (cal/mol K): 34.212
Atomization energy at 0 K (kcal/mol): -2008.503824313
Atomization energy at 298.15 K (kcal/mol): -2021.5911520171
Atomization enthalpy at 298.15 K (kcal/mol): -2033.446052045
Atomization free energy at 298.15 K (kcal/mol): -1866.911438535