Molecule SMILES: Cn1c(=O)cncn1
Rotational constants A, B, C (GHz): 3.5516, 2.42679, 1.45475
Dipole moment mu (Debye): 1.8251
Isotropic polarizability alpha (Bohr^3): 63.31
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0813
HOMO-LUMO gap (Hartree): 0.1678
Electronic spatial extent r2 (Bohr^2): 794.1113
Zero-point vibrational energy (Hartree): 0.097195
Internal energy at 0 K (Hartree): -394.807853
Internal energy at 298.15 K (Hartree): -394.801174
Enthalpy at 298.15 K (Hartree): -394.80023
Free energy at 298.15 K (Hartree): -394.838952
Heat capacity at 298.15 K (cal/mol K): 24.006
Atomization energy at 0 K (kcal/mol): -1319.800774142
Atomization energy at 298.15 K (kcal/mol): -1327.163337239
Atomization enthalpy at 298.15 K (kcal/mol): -1334.274896736
Atomization free energy at 298.15 K (kcal/mol): -1231.690980434