Molecule SMILES: CCC12CC1OC1CC21
Rotational constants A, B, C (GHz): 2.69329, 1.43388, 1.28765
Dipole moment mu (Debye): 1.5247
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1117.2116
Zero-point vibrational energy (Hartree): 0.1831
Internal energy at 0 K (Hartree): -387.059284
Internal energy at 298.15 K (Hartree): -387.051102
Enthalpy at 298.15 K (Hartree): -387.050157
Free energy at 298.15 K (Hartree): -387.091814
Heat capacity at 298.15 K (cal/mol K): 32.822
Atomization energy at 0 K (kcal/mol): -2018.855212777
Atomization energy at 298.15 K (kcal/mol): -2032.3855618351
Atomization enthalpy at 298.15 K (kcal/mol): -2044.239834354
Atomization free energy at 298.15 K (kcal/mol): -1876.6422205981