Molecule SMILES: N=C1OC(=O)OCC=C1
Rotational constants A, B, C (GHz): 2.34687, 1.92663, 1.14725
Dipole moment mu (Debye): 4.0887
Isotropic polarizability alpha (Bohr^3): 67.02
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): -0.066
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1003.7381
Zero-point vibrational energy (Hartree): 0.101726
Internal energy at 0 K (Hartree): -473.860744
Internal energy at 298.15 K (Hartree): -473.853359
Enthalpy at 298.15 K (Hartree): -473.852414
Free energy at 298.15 K (Hartree): -473.893383
Heat capacity at 298.15 K (cal/mol K): 27.151
Atomization energy at 0 K (kcal/mol): -1473.341558789
Atomization energy at 298.15 K (kcal/mol): -1481.150280785
Atomization enthalpy at 298.15 K (kcal/mol): -1488.853581269
Atomization free energy at 298.15 K (kcal/mol): -1377.17517703