Molecule SMILES: CCC1C2CC1(CC)O2
Rotational constants A, B, C (GHz): 3.23042, 1.01614, 0.9069
Dipole moment mu (Debye): 1.8751
Isotropic polarizability alpha (Bohr^3): 86.28
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1437.1364
Zero-point vibrational energy (Hartree): 0.204511
Internal energy at 0 K (Hartree): -388.236358
Internal energy at 298.15 K (Hartree): -388.226699
Enthalpy at 298.15 K (Hartree): -388.225755
Free energy at 298.15 K (Hartree): -388.271162
Heat capacity at 298.15 K (cal/mol K): 36.464
Atomization energy at 0 K (kcal/mol): -2129.6281215291
Atomization energy at 298.15 K (kcal/mol): -2144.0087452821
Atomization enthalpy at 298.15 K (kcal/mol): -2157.04963732
Atomization free energy at 298.15 K (kcal/mol): -1975.4711230441