Molecule SMILES: CC12CC3CC3C1O2
Rotational constants A, B, C (GHz): 4.33549, 1.93329, 1.65362
Dipole moment mu (Debye): 1.842
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 841.4771
Zero-point vibrational energy (Hartree): 0.154836
Internal energy at 0 K (Hartree): -347.79101
Internal energy at 298.15 K (Hartree): -347.784176
Enthalpy at 298.15 K (Hartree): -347.783232
Free energy at 298.15 K (Hartree): -347.82149
Heat capacity at 298.15 K (cal/mol K): 27.752
Atomization energy at 0 K (kcal/mol): -1754.7015341731
Atomization energy at 298.15 K (kcal/mol): -1766.4114796221
Atomization enthalpy at 298.15 K (kcal/mol): -1776.488019144
Atomization free energy at 298.15 K (kcal/mol): -1633.700228721