Molecule SMILES: C1CC23NC2CNC3=N1
Rotational constants A, B, C (GHz): 3.14698, 1.77689, 1.29957
Dipole moment mu (Debye): 2.4336
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 981.8336
Zero-point vibrational energy (Hartree): 0.152406
Internal energy at 0 K (Hartree): -398.126887
Internal energy at 298.15 K (Hartree): -398.119982
Enthalpy at 298.15 K (Hartree): -398.119038
Free energy at 298.15 K (Hartree): -398.157997
Heat capacity at 298.15 K (cal/mol K): 27.996
Atomization energy at 0 K (kcal/mol): -1752.140042435
Atomization energy at 298.15 K (kcal/mol): -1763.804807236
Atomization enthalpy at 298.15 K (kcal/mol): -1773.880719249
Atomization free energy at 298.15 K (kcal/mol): -1628.4241330491