Molecule SMILES: c1c(non1)OC(=O)N
Rotational constants A, B, C (GHz): 5.24854, 1.05672, 0.87962
Dipole moment mu (Debye): 5.1305
Isotropic polarizability alpha (Bohr^3): 57.22
HOMO energy (Hartree): -0.285
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1186.6667
Zero-point vibrational energy (Hartree): 0.077041
Internal energy at 0 K (Hartree): -505.934177
Internal energy at 298.15 K (Hartree): -505.926273
Enthalpy at 298.15 K (Hartree): -505.925329
Free energy at 298.15 K (Hartree): -505.968714
Heat capacity at 298.15 K (cal/mol K): 26.952
Atomization energy at 0 K (kcal/mol): -1222.213084498
Atomization energy at 298.15 K (kcal/mol): -1227.917768817
Atomization enthalpy at 298.15 K (kcal/mol): -1234.4357048
Atomization free energy at 298.15 K (kcal/mol): -1139.992462755