Molecule SMILES: C1OC2C3CCC12CC3
Rotational constants A, B, C (GHz): 2.65627, 1.84249, 1.65425
Dipole moment mu (Debye): 1.8105
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 947.9973
Zero-point vibrational energy (Hartree): 0.186873
Internal energy at 0 K (Hartree): -387.055892
Internal energy at 298.15 K (Hartree): -387.049128
Enthalpy at 298.15 K (Hartree): -387.048184
Free energy at 298.15 K (Hartree): -387.086579
Heat capacity at 298.15 K (cal/mol K): 29.114
Atomization energy at 0 K (kcal/mol): -2016.726702249
Atomization energy at 298.15 K (kcal/mol): -2031.1468590691
Atomization enthalpy at 298.15 K (kcal/mol): -2043.001759097
Atomization free energy at 298.15 K (kcal/mol): -1873.357210983