Molecule SMILES: COC1C2CCC1C2C
Rotational constants A, B, C (GHz): 2.48655, 1.39602, 1.14803
Dipole moment mu (Debye): 1.0603
Isotropic polarizability alpha (Bohr^3): 85.59
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0907
HOMO-LUMO gap (Hartree): 0.3347
Electronic spatial extent r2 (Bohr^2): 1217.5703
Zero-point vibrational energy (Hartree): 0.207144
Internal energy at 0 K (Hartree): -388.276971
Internal energy at 298.15 K (Hartree): -388.268093
Enthalpy at 298.15 K (Hartree): -388.267149
Free energy at 298.15 K (Hartree): -388.310344
Heat capacity at 298.15 K (cal/mol K): 34.486
Atomization energy at 0 K (kcal/mol): -2155.1131445461
Atomization energy at 298.15 K (kcal/mol): -2169.9838528281
Atomization enthalpy at 298.15 K (kcal/mol): -2183.024744866
Atomization free energy at 298.15 K (kcal/mol): -2000.0581806821