Molecule SMILES: CCOC(=NC)C(=O)N
Rotational constants A, B, C (GHz): 2.41644, 1.13328, 0.7827
Dipole moment mu (Debye): 3.2753
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1464.0458
Zero-point vibrational energy (Hartree): 0.156731
Internal energy at 0 K (Hartree): -456.38288
Internal energy at 298.15 K (Hartree): -456.372102
Enthalpy at 298.15 K (Hartree): -456.371157
Free energy at 298.15 K (Hartree): -456.420842
Heat capacity at 298.15 K (cal/mol K): 37.192
Atomization energy at 0 K (kcal/mol): -1788.0304196901
Atomization energy at 298.15 K (kcal/mol): -1798.1527673691
Atomization enthalpy at 298.15 K (kcal/mol): -1808.821047878
Atomization free energy at 298.15 K (kcal/mol): -1661.7247806611