Molecule SMILES: Cc1c(non1)C2CC2
Rotational constants A, B, C (GHz): 3.01648, 1.29596, 0.98204
Dipole moment mu (Debye): 4.1102
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1205.4746
Zero-point vibrational energy (Hartree): 0.135962
Internal energy at 0 K (Hartree): -417.968657
Internal energy at 298.15 K (Hartree): -417.960451
Enthalpy at 298.15 K (Hartree): -417.959507
Free energy at 298.15 K (Hartree): -418.002662
Heat capacity at 298.15 K (cal/mol K): 29.878
Atomization energy at 0 K (kcal/mol): -1665.12023186
Atomization energy at 298.15 K (kcal/mol): -1675.080054708
Atomization enthalpy at 298.15 K (kcal/mol): -1684.562970716
Atomization free energy at 298.15 K (kcal/mol): -1549.958525162