Molecule SMILES: c1cnoc1OC(=O)N
Rotational constants A, B, C (GHz): 5.0127, 1.01606, 0.99973
Dipole moment mu (Debye): 4.2393
Isotropic polarizability alpha (Bohr^3): 60.81
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1168.4976
Zero-point vibrational energy (Hartree): 0.089182
Internal energy at 0 K (Hartree): -489.909883
Internal energy at 298.15 K (Hartree): -489.901988
Enthalpy at 298.15 K (Hartree): -489.901044
Free energy at 298.15 K (Hartree): -489.944256
Heat capacity at 298.15 K (cal/mol K): 27.729
Atomization energy at 0 K (kcal/mol): -1355.572552196
Atomization energy at 298.15 K (kcal/mol): -1362.172064349
Atomization enthalpy at 298.15 K (kcal/mol): -1369.282996337
Atomization free energy at 298.15 K (kcal/mol): -1266.87164501