Molecule SMILES: CC1N=C2NC3C2C13N
Rotational constants A, B, C (GHz): 2.51982, 1.9787, 1.36473
Dipole moment mu (Debye): 3.2926
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.1748
Electronic spatial extent r2 (Bohr^2): 972.8602
Zero-point vibrational energy (Hartree): 0.147259
Internal energy at 0 K (Hartree): -397.984958
Internal energy at 298.15 K (Hartree): -397.977102
Enthalpy at 298.15 K (Hartree): -397.976158
Free energy at 298.15 K (Hartree): -398.01668
Heat capacity at 298.15 K (cal/mol K): 31.729
Atomization energy at 0 K (kcal/mol): -1663.078317574
Atomization energy at 298.15 K (kcal/mol): -1674.146321316
Atomization enthalpy at 298.15 K (kcal/mol): -1684.222233329
Atomization free energy at 298.15 K (kcal/mol): -1539.746443696