Molecule SMILES: OCC(=O)OC(=N)C#N
Rotational constants A, B, C (GHz): 4.19981, 0.83968, 0.76674
Dipole moment mu (Debye): 1.3751
Isotropic polarizability alpha (Bohr^3): 62.7
HOMO energy (Hartree): -0.2913
LUMO energy (Hartree): -0.088
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1414.0578
Zero-point vibrational energy (Hartree): 0.086362
Internal energy at 0 K (Hartree): -489.903641
Internal energy at 298.15 K (Hartree): -489.894383
Enthalpy at 298.15 K (Hartree): -489.893439
Free energy at 298.15 K (Hartree): -489.939491
Heat capacity at 298.15 K (cal/mol K): 30.696
Atomization energy at 0 K (kcal/mol): -1351.6556410181
Atomization energy at 298.15 K (kcal/mol): -1357.399858404
Atomization enthalpy at 298.15 K (kcal/mol): -1364.510790392
Atomization free energy at 298.15 K (kcal/mol): -1263.881564625