Molecule SMILES: CCC12CCCC1(C)O2
Rotational constants A, B, C (GHz): 2.38724, 1.47944, 1.07574
Dipole moment mu (Debye): 1.6916
Isotropic polarizability alpha (Bohr^3): 85.3
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 1244.1097
Zero-point vibrational energy (Hartree): 0.205408
Internal energy at 0 K (Hartree): -388.312263
Internal energy at 298.15 K (Hartree): -388.302797
Enthalpy at 298.15 K (Hartree): -388.301853
Free energy at 298.15 K (Hartree): -388.346209
Heat capacity at 298.15 K (cal/mol K): 36.483
Atomization energy at 0 K (kcal/mol): -2177.259192174
Atomization energy at 298.15 K (kcal/mol): -2191.7609251641
Atomization enthalpy at 298.15 K (kcal/mol): -2204.801817202
Atomization free energy at 298.15 K (kcal/mol): -2022.5637909671