Molecule SMILES: CC1CC11CC(C)CO1
Rotational constants A, B, C (GHz): 3.0188, 1.10301, 0.95698
Dipole moment mu (Debye): 1.4598
Isotropic polarizability alpha (Bohr^3): 86.36
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1370.6887
Zero-point vibrational energy (Hartree): 0.205473
Internal energy at 0 K (Hartree): -388.293338
Internal energy at 298.15 K (Hartree): -388.283909
Enthalpy at 298.15 K (Hartree): -388.282965
Free energy at 298.15 K (Hartree): -388.327768
Heat capacity at 298.15 K (cal/mol K): 36.149
Atomization energy at 0 K (kcal/mol): -2165.3835843491
Atomization energy at 298.15 K (kcal/mol): -2179.9085351721
Atomization enthalpy at 298.15 K (kcal/mol): -2192.94942721
Atomization free energy at 298.15 K (kcal/mol): -2010.9918974981