Molecule SMILES: C1CC1C12CC(C1)OC2
Rotational constants A, B, C (GHz): 3.69721, 1.23246, 1.14791
Dipole moment mu (Debye): 1.7543
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1154.2197
Zero-point vibrational energy (Hartree): 0.184595
Internal energy at 0 K (Hartree): -387.054306
Internal energy at 298.15 K (Hartree): -387.046704
Enthalpy at 298.15 K (Hartree): -387.04576
Free energy at 298.15 K (Hartree): -387.086516
Heat capacity at 298.15 K (cal/mol K): 31.053
Atomization energy at 0 K (kcal/mol): -2015.7314729751
Atomization energy at 298.15 K (kcal/mol): -2029.6257772531
Atomization enthalpy at 298.15 K (kcal/mol): -2041.480677281
Atomization free energy at 298.15 K (kcal/mol): -1873.3176779161