Molecule SMILES: CC1OC(=N)C(=O)O1
Rotational constants A, B, C (GHz): 3.57577, 2.00266, 1.37946
Dipole moment mu (Debye): 3.3302
Isotropic polarizability alpha (Bohr^3): 56.72
HOMO energy (Hartree): -0.2839
LUMO energy (Hartree): -0.0611
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 853.6139
Zero-point vibrational energy (Hartree): 0.095771
Internal energy at 0 K (Hartree): -435.78991
Internal energy at 298.15 K (Hartree): -435.78298
Enthalpy at 298.15 K (Hartree): -435.782036
Free energy at 298.15 K (Hartree): -435.821388
Heat capacity at 298.15 K (cal/mol K): 25.038
Atomization energy at 0 K (kcal/mol): -1332.7406372311
Atomization energy at 298.15 K (kcal/mol): -1339.9456955691
Atomization enthalpy at 298.15 K (kcal/mol): -1347.057255066
Atomization free energy at 298.15 K (kcal/mol): -1244.972835928