Molecule SMILES: CN=C1COC(CO)O1
Rotational constants A, B, C (GHz): 2.82314, 1.22758, 1.07015
Dipole moment mu (Debye): 1.808
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1201.2815
Zero-point vibrational energy (Hartree): 0.146832
Internal energy at 0 K (Hartree): -476.225329
Internal energy at 298.15 K (Hartree): -476.216086
Enthalpy at 298.15 K (Hartree): -476.215141
Free energy at 298.15 K (Hartree): -476.260262
Heat capacity at 298.15 K (cal/mol K): 32.489
Atomization energy at 0 K (kcal/mol): -1701.4366877261
Atomization energy at 298.15 K (kcal/mol): -1711.633708976
Atomization enthalpy at 298.15 K (kcal/mol): -1721.70899348
Atomization free energy at 298.15 K (kcal/mol): -1579.967888069