Molecule SMILES: C(CC1CCO1)C1CC1
Rotational constants A, B, C (GHz): 5.5289, 0.63513, 0.60024
Dipole moment mu (Debye): 1.5782
Isotropic polarizability alpha (Bohr^3): 86.83
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1917.8895
Zero-point vibrational energy (Hartree): 0.20591
Internal energy at 0 K (Hartree): -388.261494
Internal energy at 298.15 K (Hartree): -388.251965
Enthalpy at 298.15 K (Hartree): -388.251021
Free energy at 298.15 K (Hartree): -388.29731
Heat capacity at 298.15 K (cal/mol K): 34.854
Atomization energy at 0 K (kcal/mol): -2145.4011877531
Atomization energy at 298.15 K (kcal/mol): -2159.8633876761
Atomization enthalpy at 298.15 K (kcal/mol): -2172.904279714
Atomization free energy at 298.15 K (kcal/mol): -1991.879228376