Molecule SMILES: CCOC(=O)N(C)C=N
Rotational constants A, B, C (GHz): 4.09589, 0.8628, 0.72233
Dipole moment mu (Debye): 2.0556
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1567.7494
Zero-point vibrational energy (Hartree): 0.158093
Internal energy at 0 K (Hartree): -456.396327
Internal energy at 298.15 K (Hartree): -456.385973
Enthalpy at 298.15 K (Hartree): -456.385029
Free energy at 298.15 K (Hartree): -456.433048
Heat capacity at 298.15 K (cal/mol K): 35.282
Atomization energy at 0 K (kcal/mol): -1796.468533213
Atomization energy at 298.15 K (kcal/mol): -1806.856944708
Atomization enthalpy at 298.15 K (kcal/mol): -1817.525852726
Atomization free energy at 298.15 K (kcal/mol): -1669.384155515