Molecule SMILES: Cc1conn1
Rotational constants A, B, C (GHz): 9.36373, 3.56633, 2.62477
Dipole moment mu (Debye): 3.6981
Isotropic polarizability alpha (Bohr^3): 44.18
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 471.3661
Zero-point vibrational energy (Hartree): 0.073073
Internal energy at 0 K (Hartree): -301.332569
Internal energy at 298.15 K (Hartree): -301.327367
Enthalpy at 298.15 K (Hartree): -301.326423
Free energy at 298.15 K (Hartree): -301.361273
Heat capacity at 298.15 K (cal/mol K): 17.814
Atomization energy at 0 K (kcal/mol): -978.19867974
Atomization energy at 298.15 K (kcal/mol): -983.821787889
Atomization enthalpy at 298.15 K (kcal/mol): -989.155614389
Atomization free energy at 298.15 K (kcal/mol): -913.833826592