Molecule SMILES: C1CN=C2OC3C(N1)C23
Rotational constants A, B, C (GHz): 3.02865, 1.9842, 1.52277
Dipole moment mu (Debye): 2.8412
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 883.1911
Zero-point vibrational energy (Hartree): 0.138829
Internal energy at 0 K (Hartree): -417.92975
Internal energy at 298.15 K (Hartree): -417.923126
Enthalpy at 298.15 K (Hartree): -417.922182
Free energy at 298.15 K (Hartree): -417.960349
Heat capacity at 298.15 K (cal/mol K): 27.478
Atomization energy at 0 K (kcal/mol): -1640.7057391971
Atomization energy at 298.15 K (kcal/mol): -1651.658281283
Atomization enthalpy at 298.15 K (kcal/mol): -1661.141197291
Atomization free energy at 298.15 K (kcal/mol): -1523.406736845