Molecule SMILES: CC1(CC2CC12)C1CO1
Rotational constants A, B, C (GHz): 3.03044, 1.36093, 1.16499
Dipole moment mu (Debye): 1.4373
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.3428
Electronic spatial extent r2 (Bohr^2): 1144.1998
Zero-point vibrational energy (Hartree): 0.182125
Internal energy at 0 K (Hartree): -387.037746
Internal energy at 298.15 K (Hartree): -387.029266
Enthalpy at 298.15 K (Hartree): -387.028321
Free energy at 298.15 K (Hartree): -387.070538
Heat capacity at 298.15 K (cal/mol K): 33.406
Atomization energy at 0 K (kcal/mol): -2005.3399239351
Atomization energy at 298.15 K (kcal/mol): -2018.6832753111
Atomization enthalpy at 298.15 K (kcal/mol): -2030.53754783
Atomization free energy at 298.15 K (kcal/mol): -1863.2913391141