Molecule SMILES: CCC1C2C(C)C2C1O
Rotational constants A, B, C (GHz): 2.08121, 1.36562, 1.19329
Dipole moment mu (Debye): 1.3396
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1238.9372
Zero-point vibrational energy (Hartree): 0.205493
Internal energy at 0 K (Hartree): -388.261287
Internal energy at 298.15 K (Hartree): -388.251578
Enthalpy at 298.15 K (Hartree): -388.250634
Free energy at 298.15 K (Hartree): -388.295524
Heat capacity at 298.15 K (cal/mol K): 37.163
Atomization energy at 0 K (kcal/mol): -2145.27129339
Atomization energy at 298.15 K (kcal/mol): -2159.6205416931
Atomization enthalpy at 298.15 K (kcal/mol): -2172.661433731
Atomization free energy at 298.15 K (kcal/mol): -1990.7584973021