Molecule SMILES: O=COC1C2CC=CC12
Rotational constants A, B, C (GHz): 3.0848, 1.28777, 1.19245
Dipole moment mu (Debye): 3.8615
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1089.922
Zero-point vibrational energy (Hartree): 0.136403
Internal energy at 0 K (Hartree): -421.839004
Internal energy at 298.15 K (Hartree): -421.831322
Enthalpy at 298.15 K (Hartree): -421.830377
Free energy at 298.15 K (Hartree): -421.871756
Heat capacity at 298.15 K (cal/mol K): 28.889
Atomization energy at 0 K (kcal/mol): -1744.636917322
Atomization energy at 298.15 K (kcal/mol): -1754.926182395
Atomization enthalpy at 298.15 K (kcal/mol): -1764.408470894
Atomization free energy at 298.15 K (kcal/mol): -1629.049132013