Molecule SMILES: N=C1OC(C=O)C11CN1
Rotational constants A, B, C (GHz): 2.43851, 1.53995, 1.12342
Dipole moment mu (Debye): 2.133
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1073.0195
Zero-point vibrational energy (Hartree): 0.111743
Internal energy at 0 K (Hartree): -453.910812
Internal energy at 298.15 K (Hartree): -453.902752
Enthalpy at 298.15 K (Hartree): -453.901808
Free energy at 298.15 K (Hartree): -453.94407
Heat capacity at 298.15 K (cal/mol K): 29.011
Atomization energy at 0 K (kcal/mol): -1492.4887409061
Atomization energy at 298.15 K (kcal/mol): -1500.762447071
Atomization enthalpy at 298.15 K (kcal/mol): -1509.059371069
Atomization free energy at 298.15 K (kcal/mol): -1389.973223085