Molecule SMILES: CC1NC1C1=CNC=N1
Rotational constants A, B, C (GHz): 3.71249, 1.07168, 1.05403
Dipole moment mu (Debye): 2.0603
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1221.3005
Zero-point vibrational energy (Hartree): 0.150181
Internal energy at 0 K (Hartree): -398.145614
Internal energy at 298.15 K (Hartree): -398.13756
Enthalpy at 298.15 K (Hartree): -398.136615
Free energy at 298.15 K (Hartree): -398.178693
Heat capacity at 298.15 K (cal/mol K): 30.513
Atomization energy at 0 K (kcal/mol): -1763.8914034781
Atomization energy at 298.15 K (kcal/mol): -1774.8351604381
Atomization enthalpy at 298.15 K (kcal/mol): -1784.910444942
Atomization free energy at 298.15 K (kcal/mol): -1641.4110593131