Molecule SMILES: CC1N=C2NC3C1C23O
Rotational constants A, B, C (GHz): 2.9473, 1.58418, 1.34548
Dipole moment mu (Debye): 3.0412
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.1611
Electronic spatial extent r2 (Bohr^2): 1000.6623
Zero-point vibrational energy (Hartree): 0.134604
Internal energy at 0 K (Hartree): -417.859711
Internal energy at 298.15 K (Hartree): -417.851951
Enthalpy at 298.15 K (Hartree): -417.851007
Free energy at 298.15 K (Hartree): -417.891476
Heat capacity at 298.15 K (cal/mol K): 30.903
Atomization energy at 0 K (kcal/mol): -1596.755636346
Atomization energy at 298.15 K (kcal/mol): -1606.995328208
Atomization enthalpy at 298.15 K (kcal/mol): -1616.478244216
Atomization free energy at 298.15 K (kcal/mol): -1480.188309488