Molecule SMILES: c1c(cn[nH]1)C2CC2
Rotational constants A, B, C (GHz): 6.02834, 1.36362, 1.21955
Dipole moment mu (Debye): 2.2604
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 989.066
Zero-point vibrational energy (Hartree): 0.133551
Internal energy at 0 K (Hartree): -342.791148
Internal energy at 298.15 K (Hartree): -342.784337
Enthalpy at 298.15 K (Hartree): -342.783392
Free energy at 298.15 K (Hartree): -342.822708
Heat capacity at 298.15 K (cal/mol K): 25.869
Atomization energy at 0 K (kcal/mol): -1594.2556404901
Atomization energy at 298.15 K (kcal/mol): -1604.2022856491
Atomization enthalpy at 298.15 K (kcal/mol): -1613.092205652
Atomization free energy at 298.15 K (kcal/mol): -1486.942816364