Molecule SMILES: C1C(=NO)COC(=O)N1
Rotational constants A, B, C (GHz): 4.39499, 1.05691, 0.88473
Dipole moment mu (Debye): 4.2674
Isotropic polarizability alpha (Bohr^3): 65.2
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1225.5833
Zero-point vibrational energy (Hartree): 0.113415
Internal energy at 0 K (Hartree): -491.079937
Internal energy at 298.15 K (Hartree): -491.071898
Enthalpy at 298.15 K (Hartree): -491.070954
Free energy at 298.15 K (Hartree): -491.113081
Heat capacity at 298.15 K (cal/mol K): 29.48
Atomization energy at 0 K (kcal/mol): -1461.940347768
Atomization energy at 298.15 K (kcal/mol): -1470.226604113
Atomization enthalpy at 298.15 K (kcal/mol): -1478.523528111
Atomization free energy at 298.15 K (kcal/mol): -1359.097270249