Molecule SMILES: CC12CC3C1CC23O
Rotational constants A, B, C (GHz): 2.69337, 2.28948, 2.16482
Dipole moment mu (Debye): 1.1087
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 796.2461
Zero-point vibrational energy (Hartree): 0.153411
Internal energy at 0 K (Hartree): -347.737598
Internal energy at 298.15 K (Hartree): -347.730334
Enthalpy at 298.15 K (Hartree): -347.72939
Free energy at 298.15 K (Hartree): -347.768388
Heat capacity at 298.15 K (cal/mol K): 29.148
Atomization energy at 0 K (kcal/mol): -1721.185023465
Atomization energy at 298.15 K (kcal/mol): -1732.6251400441
Atomization enthalpy at 298.15 K (kcal/mol): -1742.701679566
Atomization free energy at 298.15 K (kcal/mol): -1600.3782458031