Molecule SMILES: CC1(N)C2NC(=N)C12O
Rotational constants A, B, C (GHz): 2.52006, 1.54291, 1.27772
Dipole moment mu (Debye): 3.1302
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1057.5246
Zero-point vibrational energy (Hartree): 0.146671
Internal energy at 0 K (Hartree): -435.218113
Internal energy at 298.15 K (Hartree): -435.208922
Enthalpy at 298.15 K (Hartree): -435.207978
Free energy at 298.15 K (Hartree): -435.251304
Heat capacity at 298.15 K (cal/mol K): 35.17
Atomization energy at 0 K (kcal/mol): -1672.709325706
Atomization energy at 298.15 K (kcal/mol): -1682.938977424
Atomization enthalpy at 298.15 K (kcal/mol): -1693.014889437
Atomization free energy at 298.15 K (kcal/mol): -1550.043238877