Molecule SMILES: CN=C(C#C)OC(=O)N
Rotational constants A, B, C (GHz): 2.80686, 1.1332, 0.92428
Dipole moment mu (Debye): 1.7593
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1280.9293
Zero-point vibrational energy (Hartree): 0.109343
Internal energy at 0 K (Hartree): -453.947722
Internal energy at 298.15 K (Hartree): -453.937874
Enthalpy at 298.15 K (Hartree): -453.93693
Free energy at 298.15 K (Hartree): -453.983319
Heat capacity at 298.15 K (cal/mol K): 34.211
Atomization energy at 0 K (kcal/mol): -1515.650098096
Atomization energy at 298.15 K (kcal/mol): -1522.801818169
Atomization enthalpy at 298.15 K (kcal/mol): -1531.098742167
Atomization free energy at 298.15 K (kcal/mol): -1414.602323826