Molecule SMILES: CCC12CCC3OC1C23
Rotational constants A, B, C (GHz): 3.24746, 1.36986, 1.20714
Dipole moment mu (Debye): 1.7304
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1129.8773
Zero-point vibrational energy (Hartree): 0.183825
Internal energy at 0 K (Hartree): -387.065139
Internal energy at 298.15 K (Hartree): -387.057186
Enthalpy at 298.15 K (Hartree): -387.056242
Free energy at 298.15 K (Hartree): -387.09749
Heat capacity at 298.15 K (cal/mol K): 31.783
Atomization energy at 0 K (kcal/mol): -2022.5292779721
Atomization energy at 298.15 K (kcal/mol): -2036.2033265911
Atomization enthalpy at 298.15 K (kcal/mol): -2048.058226619
Atomization free energy at 298.15 K (kcal/mol): -1880.2039616821