Molecule SMILES: CCOC(=O)C(=N)N
Rotational constants A, B, C (GHz): 4.51508, 1.2035, 0.96343
Dipole moment mu (Debye): 1.1185
Isotropic polarizability alpha (Bohr^3): 64.33
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1190.3727
Zero-point vibrational energy (Hartree): 0.129526
Internal energy at 0 K (Hartree): -417.099826
Internal energy at 298.15 K (Hartree): -417.090902
Enthalpy at 298.15 K (Hartree): -417.089957
Free energy at 298.15 K (Hartree): -417.134079
Heat capacity at 298.15 K (cal/mol K): 31.3
Atomization energy at 0 K (kcal/mol): -1514.6021580661
Atomization energy at 298.15 K (kcal/mol): -1523.22162169
Atomization enthalpy at 298.15 K (kcal/mol): -1532.111541693
Atomization free energy at 298.15 K (kcal/mol): -1408.467168333