Molecule SMILES: c1(nnon1)OC(=O)N
Rotational constants A, B, C (GHz): 5.2001, 1.05224, 0.9857
Dipole moment mu (Debye): 4.9307
Isotropic polarizability alpha (Bohr^3): 53.33
HOMO energy (Hartree): -0.3059
LUMO energy (Hartree): -0.0756
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1122.5274
Zero-point vibrational energy (Hartree): 0.064425
Internal energy at 0 K (Hartree): -521.973683
Internal energy at 298.15 K (Hartree): -521.965877
Enthalpy at 298.15 K (Hartree): -521.964933
Free energy at 298.15 K (Hartree): -522.007507
Heat capacity at 298.15 K (cal/mol K): 26.372
Atomization energy at 0 K (kcal/mol): -1098.3992837081
Atomization energy at 298.15 K (kcal/mol): -1103.276283656
Atomization enthalpy at 298.15 K (kcal/mol): -1109.201223634
Atomization free energy at 298.15 K (kcal/mol): -1022.108622015