Molecule SMILES: CCC1(C)C2CCC12O
Rotational constants A, B, C (GHz): 2.2696, 1.48499, 1.1172
Dipole moment mu (Debye): 1.3138
Isotropic polarizability alpha (Bohr^3): 85.66
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1220.1548
Zero-point vibrational energy (Hartree): 0.204656
Internal energy at 0 K (Hartree): -388.266014
Internal energy at 298.15 K (Hartree): -388.256295
Enthalpy at 298.15 K (Hartree): -388.255351
Free energy at 298.15 K (Hartree): -388.299804
Heat capacity at 298.15 K (cal/mol K): 37.957
Atomization energy at 0 K (kcal/mol): -2148.237528433
Atomization energy at 298.15 K (kcal/mol): -2162.5805016461
Atomization enthalpy at 298.15 K (kcal/mol): -2175.621393684
Atomization free energy at 298.15 K (kcal/mol): -1993.4442358221