Molecule SMILES: CC1(CCC1)C1CCO1
Rotational constants A, B, C (GHz): 2.8256, 1.26841, 1.10409
Dipole moment mu (Debye): 1.5469
Isotropic polarizability alpha (Bohr^3): 84.97
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1236.7841
Zero-point vibrational energy (Hartree): 0.206016
Internal energy at 0 K (Hartree): -388.26756
Internal energy at 298.15 K (Hartree): -388.258421
Enthalpy at 298.15 K (Hartree): -388.257477
Free energy at 298.15 K (Hartree): -388.301528
Heat capacity at 298.15 K (cal/mol K): 34.929
Atomization energy at 0 K (kcal/mol): -2149.2076573471
Atomization energy at 298.15 K (kcal/mol): -2163.9145857801
Atomization enthalpy at 298.15 K (kcal/mol): -2176.955477818
Atomization free energy at 298.15 K (kcal/mol): -1994.5260613381