Molecule SMILES: c1[nH]nc(n1)OC(=O)N
Rotational constants A, B, C (GHz): 5.07568, 1.03581, 1.01165
Dipole moment mu (Debye): 1.8391
Isotropic polarizability alpha (Bohr^3): 59.44
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1152.8464
Zero-point vibrational energy (Hartree): 0.091113
Internal energy at 0 K (Hartree): -486.123328
Internal energy at 298.15 K (Hartree): -486.115542
Enthalpy at 298.15 K (Hartree): -486.114597
Free energy at 298.15 K (Hartree): -486.157021
Heat capacity at 298.15 K (cal/mol K): 27.411
Atomization energy at 0 K (kcal/mol): -1328.636100862
Atomization energy at 298.15 K (kcal/mol): -1335.303383987
Atomization enthalpy at 298.15 K (kcal/mol): -1342.413688466
Atomization free energy at 298.15 K (kcal/mol): -1239.14829739