Molecule SMILES: CCC12CCC1(C)CO2
Rotational constants A, B, C (GHz): 2.43753, 1.31968, 1.28891
Dipole moment mu (Debye): 1.6455
Isotropic polarizability alpha (Bohr^3): 85.14
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1199.4727
Zero-point vibrational energy (Hartree): 0.204686
Internal energy at 0 K (Hartree): -388.275301
Internal energy at 298.15 K (Hartree): -388.265727
Enthalpy at 298.15 K (Hartree): -388.264783
Free energy at 298.15 K (Hartree): -388.309498
Heat capacity at 298.15 K (cal/mol K): 36.433
Atomization energy at 0 K (kcal/mol): -2154.0652045161
Atomization energy at 298.15 K (kcal/mol): -2168.4991665341
Atomization enthalpy at 298.15 K (kcal/mol): -2181.540058572
Atomization free energy at 298.15 K (kcal/mol): -1999.5273080681