Molecule SMILES: CC1CNC(=O)C(=N)N1
Rotational constants A, B, C (GHz): 2.49113, 1.56563, 1.15509
Dipole moment mu (Debye): 5.5265
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1097.6193
Zero-point vibrational energy (Hartree): 0.1506
Internal energy at 0 K (Hartree): -435.320135
Internal energy at 298.15 K (Hartree): -435.311815
Enthalpy at 298.15 K (Hartree): -435.310871
Free energy at 298.15 K (Hartree): -435.353071
Heat capacity at 298.15 K (cal/mol K): 31.773
Atomization energy at 0 K (kcal/mol): -1736.729048904
Atomization energy at 298.15 K (kcal/mol): -1747.5052609611
Atomization enthalpy at 298.15 K (kcal/mol): -1757.581172974
Atomization free energy at 298.15 K (kcal/mol): -1613.90294728