Molecule SMILES: Cn1c(ncn1)C(=O)N
Rotational constants A, B, C (GHz): 2.84148, 1.60335, 1.03165
Dipole moment mu (Debye): 1.0718
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1082.2012
Zero-point vibrational energy (Hartree): 0.114843
Internal energy at 0 K (Hartree): -450.193685
Internal energy at 298.15 K (Hartree): -450.185417
Enthalpy at 298.15 K (Hartree): -450.184473
Free energy at 298.15 K (Hartree): -450.227134
Heat capacity at 298.15 K (cal/mol K): 29.377
Atomization energy at 0 K (kcal/mol): -1509.118984424
Atomization energy at 298.15 K (kcal/mol): -1517.261541208
Atomization enthalpy at 298.15 K (kcal/mol): -1525.558465206
Atomization free energy at 298.15 K (kcal/mol): -1406.363130656