Molecule SMILES: CC1OC2(CC12)C1CC1
Rotational constants A, B, C (GHz): 3.63194, 1.14569, 1.029
Dipole moment mu (Debye): 1.4216
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1264.5948
Zero-point vibrational energy (Hartree): 0.182002
Internal energy at 0 K (Hartree): -387.042294
Internal energy at 298.15 K (Hartree): -387.033662
Enthalpy at 298.15 K (Hartree): -387.032718
Free energy at 298.15 K (Hartree): -387.075573
Heat capacity at 298.15 K (cal/mol K): 33.697
Atomization energy at 0 K (kcal/mol): -2008.1938348671
Atomization energy at 298.15 K (kcal/mol): -2021.441804875
Atomization enthalpy at 298.15 K (kcal/mol): -2033.296704903
Atomization free energy at 298.15 K (kcal/mol): -1866.450846929