Molecule SMILES: CC1CC2(CC3CC23)O1
Rotational constants A, B, C (GHz): 4.09023, 1.10702, 1.05971
Dipole moment mu (Debye): 1.299
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1245.7522
Zero-point vibrational energy (Hartree): 0.182406
Internal energy at 0 K (Hartree): -387.05296
Internal energy at 298.15 K (Hartree): -387.044652
Enthalpy at 298.15 K (Hartree): -387.043708
Free energy at 298.15 K (Hartree): -387.086083
Heat capacity at 298.15 K (cal/mol K): 32.771
Atomization energy at 0 K (kcal/mol): -2014.886845861
Atomization energy at 298.15 K (kcal/mol): -2028.3381287851
Atomization enthalpy at 298.15 K (kcal/mol): -2040.193028813
Atomization free energy at 298.15 K (kcal/mol): -1873.045966519