Molecule SMILES: CCOC(=N)CO
Rotational constants A, B, C (GHz): 7.86826, 1.27011, 1.11642
Dipole moment mu (Debye): 2.4553
Isotropic polarizability alpha (Bohr^3): 58.89
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1044.6029
Zero-point vibrational energy (Hartree): 0.135138
Internal energy at 0 K (Hartree): -362.918463
Internal energy at 298.15 K (Hartree): -362.909853
Enthalpy at 298.15 K (Hartree): -362.908909
Free energy at 298.15 K (Hartree): -362.952175
Heat capacity at 298.15 K (cal/mol K): 28.916
Atomization energy at 0 K (kcal/mol): -1453.247465591
Atomization energy at 298.15 K (kcal/mol): -1462.063967041
Atomization enthalpy at 298.15 K (kcal/mol): -1470.955142062
Atomization free energy at 298.15 K (kcal/mol): -1349.522737927