Molecule SMILES: COC12CC1C1CC1C2
Rotational constants A, B, C (GHz): 3.77084, 1.24551, 1.11619
Dipole moment mu (Debye): 0.8533
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1174.0495
Zero-point vibrational energy (Hartree): 0.18333
Internal energy at 0 K (Hartree): -387.05837
Internal energy at 298.15 K (Hartree): -387.050203
Enthalpy at 298.15 K (Hartree): -387.049259
Free energy at 298.15 K (Hartree): -387.090795
Heat capacity at 298.15 K (cal/mol K): 32.686
Atomization energy at 0 K (kcal/mol): -2018.2816695511
Atomization energy at 298.15 K (kcal/mol): -2031.8214312441
Atomization enthalpy at 298.15 K (kcal/mol): -2043.676331272
Atomization free energy at 298.15 K (kcal/mol): -1876.002788927