Molecule SMILES: CN=C(CO)N(C)C=O
Rotational constants A, B, C (GHz): 1.78323, 1.48725, 0.90534
Dipole moment mu (Debye): 3.0213
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1313.2374
Zero-point vibrational energy (Hartree): 0.157416
Internal energy at 0 K (Hartree): -456.351427
Internal energy at 298.15 K (Hartree): -456.341
Enthalpy at 298.15 K (Hartree): -456.340055
Free energy at 298.15 K (Hartree): -456.387394
Heat capacity at 298.15 K (cal/mol K): 36.17
Atomization energy at 0 K (kcal/mol): -1768.293379113
Atomization energy at 298.15 K (kcal/mol): -1778.635982451
Atomization enthalpy at 298.15 K (kcal/mol): -1789.30426296
Atomization free energy at 298.15 K (kcal/mol): -1640.735859629