Molecule SMILES: CC12CCC1(C)C2CO
Rotational constants A, B, C (GHz): 2.2358, 1.308, 1.12578
Dipole moment mu (Debye): 1.4798
Isotropic polarizability alpha (Bohr^3): 87.02
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1258.9723
Zero-point vibrational energy (Hartree): 0.204223
Internal energy at 0 K (Hartree): -388.266144
Internal energy at 298.15 K (Hartree): -388.255957
Enthalpy at 298.15 K (Hartree): -388.255012
Free energy at 298.15 K (Hartree): -388.300797
Heat capacity at 298.15 K (cal/mol K): 38.185
Atomization energy at 0 K (kcal/mol): -2148.3191046031
Atomization energy at 298.15 K (kcal/mol): -2162.3684036041
Atomization enthalpy at 298.15 K (kcal/mol): -2175.408668133
Atomization free energy at 298.15 K (kcal/mol): -1994.0673522591