Molecule SMILES: OC1CC1C1CCCC1
Rotational constants A, B, C (GHz): 3.29448, 0.98957, 0.85586
Dipole moment mu (Debye): 1.3448
Isotropic polarizability alpha (Bohr^3): 85.69
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 1442.543
Zero-point vibrational energy (Hartree): 0.20707
Internal energy at 0 K (Hartree): -388.28939
Internal energy at 298.15 K (Hartree): -388.280088
Enthalpy at 298.15 K (Hartree): -388.279144
Free energy at 298.15 K (Hartree): -388.324637
Heat capacity at 298.15 K (cal/mol K): 35.134
Atomization energy at 0 K (kcal/mol): -2162.9061788171
Atomization energy at 298.15 K (kcal/mol): -2177.510823283
Atomization enthalpy at 298.15 K (kcal/mol): -2190.551715321
Atomization free energy at 298.15 K (kcal/mol): -2009.027166819