Molecule SMILES: Cn1c(=O)c(ccn1)N
Rotational constants A, B, C (GHz): 2.49591, 1.87912, 1.07959
Dipole moment mu (Debye): 2.555
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.1752
Electronic spatial extent r2 (Bohr^2): 1062.9399
Zero-point vibrational energy (Hartree): 0.126108
Internal energy at 0 K (Hartree): -434.119373
Internal energy at 298.15 K (Hartree): -434.111174
Enthalpy at 298.15 K (Hartree): -434.11023
Free energy at 298.15 K (Hartree): -434.152104
Heat capacity at 298.15 K (cal/mol K): 30.713
Atomization energy at 0 K (kcal/mol): -1611.09170696
Atomization energy at 298.15 K (kcal/mol): -1620.166742118
Atomization enthalpy at 298.15 K (kcal/mol): -1629.056662121
Atomization free energy at 298.15 K (kcal/mol): -1501.507927763