Molecule SMILES: CNC(=O)OC
Rotational constants A, B, C (GHz): 10.0298, 2.24766, 1.87969
Dipole moment mu (Debye): 2.2967
Isotropic polarizability alpha (Bohr^3): 47.42
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 657.9646
Zero-point vibrational energy (Hartree): 0.107261
Internal energy at 0 K (Hartree): -323.6692
Internal energy at 298.15 K (Hartree): -323.661699
Enthalpy at 298.15 K (Hartree): -323.660754
Free energy at 298.15 K (Hartree): -323.701214
Heat capacity at 298.15 K (cal/mol K): 23.827
Atomization energy at 0 K (kcal/mol): -1201.023360586
Atomization energy at 298.15 K (kcal/mol): -1207.869483776
Atomization enthalpy at 298.15 K (kcal/mol): -1214.981670782
Atomization free energy at 298.15 K (kcal/mol): -1118.731202817