Molecule SMILES: NC1C2NC(CO)=NC12
Rotational constants A, B, C (GHz): 2.91745, 1.38085, 1.21316
Dipole moment mu (Debye): 1.0395
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1082.0559
Zero-point vibrational energy (Hartree): 0.149479
Internal energy at 0 K (Hartree): -435.242781
Internal energy at 298.15 K (Hartree): -435.234128
Enthalpy at 298.15 K (Hartree): -435.233184
Free energy at 298.15 K (Hartree): -435.276627
Heat capacity at 298.15 K (cal/mol K): 32.486
Atomization energy at 0 K (kcal/mol): -1688.188717718
Atomization energy at 298.15 K (kcal/mol): -1698.755969278
Atomization enthalpy at 298.15 K (kcal/mol): -1708.831881291
Atomization free energy at 298.15 K (kcal/mol): -1565.933649284