Molecule SMILES: CC12CCC(CO1)OC2
Rotational constants A, B, C (GHz): 2.55011, 1.66611, 1.64531
Dipole moment mu (Debye): 1.1054
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 988.7768
Zero-point vibrational energy (Hartree): 0.184738
Internal energy at 0 K (Hartree): -424.243558
Internal energy at 298.15 K (Hartree): -424.235635
Enthalpy at 298.15 K (Hartree): -424.234691
Free energy at 298.15 K (Hartree): -424.275678
Heat capacity at 298.15 K (cal/mol K): 31.749
Atomization energy at 0 K (kcal/mol): -1997.8129534801
Atomization energy at 298.15 K (kcal/mol): -2011.5051998601
Atomization enthalpy at 298.15 K (kcal/mol): -2023.360099888
Atomization free energy at 298.15 K (kcal/mol): -1855.0866589391