Molecule SMILES: C1CC(O1)C1CCCC1
Rotational constants A, B, C (GHz): 3.89341, 0.99254, 0.85671
Dipole moment mu (Debye): 1.5792
Isotropic polarizability alpha (Bohr^3): 85.34
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1424.9669
Zero-point vibrational energy (Hartree): 0.208147
Internal energy at 0 K (Hartree): -388.290882
Internal energy at 298.15 K (Hartree): -388.282135
Enthalpy at 298.15 K (Hartree): -388.281191
Free energy at 298.15 K (Hartree): -388.325654
Heat capacity at 298.15 K (cal/mol K): 32.887
Atomization energy at 0 K (kcal/mol): -2163.8424222451
Atomization energy at 298.15 K (kcal/mol): -2178.795334206
Atomization enthalpy at 298.15 K (kcal/mol): -2191.836226244
Atomization free energy at 298.15 K (kcal/mol): -2009.665343472