Molecule SMILES: CC1OC2CC3C2CC13
Rotational constants A, B, C (GHz): 2.63302, 1.85817, 1.63342
Dipole moment mu (Debye): 1.3193
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 958.975
Zero-point vibrational energy (Hartree): 0.185538
Internal energy at 0 K (Hartree): -387.063586
Internal energy at 298.15 K (Hartree): -387.056517
Enthalpy at 298.15 K (Hartree): -387.055573
Free energy at 298.15 K (Hartree): -387.094511
Heat capacity at 298.15 K (cal/mol K): 30.111
Atomization energy at 0 K (kcal/mol): -2021.554756495
Atomization energy at 298.15 K (kcal/mol): -2035.78352307
Atomization enthalpy at 298.15 K (kcal/mol): -2047.638423098
Atomization free energy at 298.15 K (kcal/mol): -1878.334612371