Molecule SMILES: CCOCC(=O)C(=N)N
Rotational constants A, B, C (GHz): 4.5237, 0.70903, 0.62036
Dipole moment mu (Debye): 2.0335
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1793.7433
Zero-point vibrational energy (Hartree): 0.156659
Internal energy at 0 K (Hartree): -456.359079
Internal energy at 298.15 K (Hartree): -456.348559
Enthalpy at 298.15 K (Hartree): -456.347614
Free energy at 298.15 K (Hartree): -456.395702
Heat capacity at 298.15 K (cal/mol K): 36.675
Atomization energy at 0 K (kcal/mol): -1773.0950779811
Atomization energy at 298.15 K (kcal/mol): -1783.379322982
Atomization enthalpy at 298.15 K (kcal/mol): -1794.047603491
Atomization free energy at 298.15 K (kcal/mol): -1645.9492044011