Molecule SMILES: CCOC(=O)NC(=N)C
Rotational constants A, B, C (GHz): 4.3356, 0.7516, 0.64833
Dipole moment mu (Debye): 4.4054
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1747.7509
Zero-point vibrational energy (Hartree): 0.157407
Internal energy at 0 K (Hartree): -456.398112
Internal energy at 298.15 K (Hartree): -456.387561
Enthalpy at 298.15 K (Hartree): -456.386617
Free energy at 298.15 K (Hartree): -456.435719
Heat capacity at 298.15 K (cal/mol K): 35.944
Atomization energy at 0 K (kcal/mol): -1797.5886367781
Atomization energy at 298.15 K (kcal/mol): -1807.853429
Atomization enthalpy at 298.15 K (kcal/mol): -1818.522337018
Atomization free energy at 298.15 K (kcal/mol): -1671.060232054