Molecule SMILES: CCC1(CCC1C)OC
Rotational constants A, B, C (GHz): 1.88027, 1.38012, 1.1889
Dipole moment mu (Debye): 1.0782
Isotropic polarizability alpha (Bohr^3): 88.43
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1292.7753
Zero-point vibrational energy (Hartree): 0.227199
Internal energy at 0 K (Hartree): -389.482679
Internal energy at 298.15 K (Hartree): -389.472026
Enthalpy at 298.15 K (Hartree): -389.471082
Free energy at 298.15 K (Hartree): -389.517713
Heat capacity at 298.15 K (cal/mol K): 40.067
Atomization energy at 0 K (kcal/mol): -2283.8541460041
Atomization energy at 298.15 K (kcal/mol): -2299.3881312991
Atomization enthalpy at 298.15 K (kcal/mol): -2313.615015347
Atomization free energy at 298.15 K (kcal/mol): -2116.4705128171