Molecule SMILES: CCOC(=O)NC(=N)N
Rotational constants A, B, C (GHz): 4.46352, 0.81314, 0.73226
Dipole moment mu (Debye): 1.7451
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1564.5949
Zero-point vibrational energy (Hartree): 0.147717
Internal energy at 0 K (Hartree): -472.470183
Internal energy at 298.15 K (Hartree): -472.460431
Enthalpy at 298.15 K (Hartree): -472.459487
Free energy at 298.15 K (Hartree): -472.505683
Heat capacity at 298.15 K (cal/mol K): 34.98
Atomization energy at 0 K (kcal/mol): -1694.2096665731
Atomization energy at 298.15 K (kcal/mol): -1704.0866582331
Atomization enthalpy at 298.15 K (kcal/mol): -1714.1625702461
Atomization free energy at 298.15 K (kcal/mol): -1572.736474353