Molecule SMILES: CCN=CN(C)C(=O)C
Rotational constants A, B, C (GHz): 3.05193, 0.88766, 0.69958
Dipole moment mu (Debye): 3.1493
Isotropic polarizability alpha (Bohr^3): 86.91
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1632.9278
Zero-point vibrational energy (Hartree): 0.180592
Internal energy at 0 K (Hartree): -420.447623
Internal energy at 298.15 K (Hartree): -420.436921
Enthalpy at 298.15 K (Hartree): -420.435976
Free energy at 298.15 K (Hartree): -420.48391
Heat capacity at 298.15 K (cal/mol K): 37.723
Atomization energy at 0 K (kcal/mol): -1964.990467726
Atomization energy at 298.15 K (kcal/mol): -1976.938239086
Atomization enthalpy at 298.15 K (kcal/mol): -1988.792511605
Atomization free energy at 298.15 K (kcal/mol): -1824.518813022