Molecule SMILES: OC1C2CC3CC3CC12
Rotational constants A, B, C (GHz): 3.01499, 1.36653, 1.26386
Dipole moment mu (Debye): 1.3752
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1101.482
Zero-point vibrational energy (Hartree): 0.185338
Internal energy at 0 K (Hartree): -387.068222
Internal energy at 298.15 K (Hartree): -387.060513
Enthalpy at 298.15 K (Hartree): -387.059569
Free energy at 298.15 K (Hartree): -387.100046
Heat capacity at 298.15 K (cal/mol K): 31.984
Atomization energy at 0 K (kcal/mol): -2024.463888219
Atomization energy at 298.15 K (kcal/mol): -2038.291049034
Atomization enthalpy at 298.15 K (kcal/mol): -2050.145949062
Atomization free energy at 298.15 K (kcal/mol): -1881.8078746861