Molecule SMILES: CN(CCOC=O)C=O
Rotational constants A, B, C (GHz): 2.20267, 1.06157, 0.85563
Dipole moment mu (Debye): 6.0503
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1387.0837
Zero-point vibrational energy (Hartree): 0.14553
Internal energy at 0 K (Hartree): -476.261852
Internal energy at 298.15 K (Hartree): -476.251805
Enthalpy at 298.15 K (Hartree): -476.250861
Free energy at 298.15 K (Hartree): -476.298864
Heat capacity at 298.15 K (cal/mol K): 33.599
Atomization energy at 0 K (kcal/mol): -1724.355198933
Atomization energy at 298.15 K (kcal/mol): -1734.047702947
Atomization enthalpy at 298.15 K (kcal/mol): -1744.12361496
Atomization free energy at 298.15 K (kcal/mol): -1604.190990487