Molecule SMILES: CNC1=CC(=O)OCC1
Rotational constants A, B, C (GHz): 2.84453, 1.2281, 0.8844
Dipole moment mu (Debye): 7.3376
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1291.4105
Zero-point vibrational energy (Hartree): 0.148672
Internal energy at 0 K (Hartree): -439.13793
Internal energy at 298.15 K (Hartree): -439.12909
Enthalpy at 298.15 K (Hartree): -439.128146
Free energy at 298.15 K (Hartree): -439.171713
Heat capacity at 298.15 K (cal/mol K): 32.185
Atomization energy at 0 K (kcal/mol): -1783.268881398
Atomization energy at 298.15 K (kcal/mol): -1793.7194162841
Atomization enthalpy at 298.15 K (kcal/mol): -1803.795328297
Atomization free energy at 298.15 K (kcal/mol): -1661.334470063