Molecule SMILES: N=C1OC23CCC2NC13
Rotational constants A, B, C (GHz): 3.84826, 1.47057, 1.21818
Dipole moment mu (Debye): 3.6536
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1020.4674
Zero-point vibrational energy (Hartree): 0.13773
Internal energy at 0 K (Hartree): -417.952194
Internal energy at 298.15 K (Hartree): -417.945185
Enthalpy at 298.15 K (Hartree): -417.944241
Free energy at 298.15 K (Hartree): -417.983498
Heat capacity at 298.15 K (cal/mol K): 28.233
Atomization energy at 0 K (kcal/mol): -1654.7895511931
Atomization energy at 298.15 K (kcal/mol): -1665.500502314
Atomization enthalpy at 298.15 K (kcal/mol): -1674.983418322
Atomization free energy at 298.15 K (kcal/mol): -1537.932942686