Molecule SMILES: C(CC1CCC1)C1CO1
Rotational constants A, B, C (GHz): 5.75202, 0.61065, 0.57794
Dipole moment mu (Debye): 1.6787
Isotropic polarizability alpha (Bohr^3): 86.98
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.3512
Electronic spatial extent r2 (Bohr^2): 1960.9747
Zero-point vibrational energy (Hartree): 0.205751
Internal energy at 0 K (Hartree): -388.260598
Internal energy at 298.15 K (Hartree): -388.251139
Enthalpy at 298.15 K (Hartree): -388.250195
Free energy at 298.15 K (Hartree): -388.296234
Heat capacity at 298.15 K (cal/mol K): 34.818
Atomization energy at 0 K (kcal/mol): -2144.8389396891
Atomization energy at 298.15 K (kcal/mol): -2159.3450652421
Atomization enthalpy at 298.15 K (kcal/mol): -2172.38595728
Atomization free energy at 298.15 K (kcal/mol): -1991.2040286921