Molecule SMILES: CCC12OC3C1CC23C
Rotational constants A, B, C (GHz): 2.6831, 1.37926, 1.317
Dipole moment mu (Debye): 1.6437
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1136.5224
Zero-point vibrational energy (Hartree): 0.180957
Internal energy at 0 K (Hartree): -387.01675
Internal energy at 298.15 K (Hartree): -387.007939
Enthalpy at 298.15 K (Hartree): -387.006995
Free energy at 298.15 K (Hartree): -387.050022
Heat capacity at 298.15 K (cal/mol K): 34.088
Atomization energy at 0 K (kcal/mol): -1992.1647449711
Atomization energy at 298.15 K (kcal/mol): -2005.300390868
Atomization enthalpy at 298.15 K (kcal/mol): -2017.155290896
Atomization free energy at 298.15 K (kcal/mol): -1850.41736447