Molecule SMILES: CCC1CC2(O)CC12C
Rotational constants A, B, C (GHz): 2.72449, 1.13015, 0.95216
Dipole moment mu (Debye): 1.0306
Isotropic polarizability alpha (Bohr^3): 86.29
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1369.9508
Zero-point vibrational energy (Hartree): 0.20405
Internal energy at 0 K (Hartree): -388.271526
Internal energy at 298.15 K (Hartree): -388.261471
Enthalpy at 298.15 K (Hartree): -388.260527
Free energy at 298.15 K (Hartree): -388.305986
Heat capacity at 298.15 K (cal/mol K): 38.288
Atomization energy at 0 K (kcal/mol): -2151.696358041
Atomization energy at 298.15 K (kcal/mol): -2165.82848823
Atomization enthalpy at 298.15 K (kcal/mol): -2178.869380268
Atomization free energy at 298.15 K (kcal/mol): -1997.3234964601