Molecule SMILES: CCN=CN(CC)C=O
Rotational constants A, B, C (GHz): 2.8053, 0.84813, 0.69046
Dipole moment mu (Debye): 3.9123
Isotropic polarizability alpha (Bohr^3): 85.94
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1691.4939
Zero-point vibrational energy (Hartree): 0.18081
Internal energy at 0 K (Hartree): -420.439911
Internal energy at 298.15 K (Hartree): -420.429258
Enthalpy at 298.15 K (Hartree): -420.428314
Free energy at 298.15 K (Hartree): -420.476916
Heat capacity at 298.15 K (cal/mol K): 37.062
Atomization energy at 0 K (kcal/mol): -1960.151118318
Atomization energy at 298.15 K (kcal/mol): -1972.129637619
Atomization enthalpy at 298.15 K (kcal/mol): -1983.984537647
Atomization free energy at 298.15 K (kcal/mol): -1820.130015076