Molecule SMILES: Cc1c(nc[nH]1)C2CC2
Rotational constants A, B, C (GHz): 2.96358, 1.30328, 0.9808
Dipole moment mu (Debye): 3.4927
Isotropic polarizability alpha (Bohr^3): 84.15
HOMO energy (Hartree): -0.1982
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1237.704
Zero-point vibrational energy (Hartree): 0.160994
Internal energy at 0 K (Hartree): -382.108106
Internal energy at 298.15 K (Hartree): -382.099564
Enthalpy at 298.15 K (Hartree): -382.09862
Free energy at 298.15 K (Hartree): -382.141841
Heat capacity at 298.15 K (cal/mol K): 31.923
Atomization energy at 0 K (kcal/mol): -1888.95896725
Atomization energy at 298.15 K (kcal/mol): -1900.485680071
Atomization enthalpy at 298.15 K (kcal/mol): -1911.154588089
Atomization free energy at 298.15 K (kcal/mol): -1760.512895022