Molecule SMILES: CN=C1COC(=O)O1
Rotational constants A, B, C (GHz): 4.80359, 1.53523, 1.18059
Dipole moment mu (Debye): 3.0296
Isotropic polarizability alpha (Bohr^3): 57.75
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 952.7734
Zero-point vibrational energy (Hartree): 0.095533
Internal energy at 0 K (Hartree): -435.791829
Internal energy at 298.15 K (Hartree): -435.784598
Enthalpy at 298.15 K (Hartree): -435.783654
Free energy at 298.15 K (Hartree): -435.824
Heat capacity at 298.15 K (cal/mol K): 24.835
Atomization energy at 0 K (kcal/mol): -1333.9448270021
Atomization energy at 298.15 K (kcal/mol): -1340.961005131
Atomization enthalpy at 298.15 K (kcal/mol): -1348.0725646281
Atomization free energy at 298.15 K (kcal/mol): -1246.611889436