Molecule SMILES: CCN(C=NC)C(=O)C
Rotational constants A, B, C (GHz): 2.25432, 1.14286, 0.81045
Dipole moment mu (Debye): 2.2747
Isotropic polarizability alpha (Bohr^3): 86.09
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1480.6997
Zero-point vibrational energy (Hartree): 0.180612
Internal energy at 0 K (Hartree): -420.449692
Internal energy at 298.15 K (Hartree): -420.439082
Enthalpy at 298.15 K (Hartree): -420.438138
Free energy at 298.15 K (Hartree): -420.48548
Heat capacity at 298.15 K (cal/mol K): 37.665
Atomization energy at 0 K (kcal/mol): -1966.288783847
Atomization energy at 298.15 K (kcal/mol): -1978.294286035
Atomization enthalpy at 298.15 K (kcal/mol): -1990.149186063
Atomization free energy at 298.15 K (kcal/mol): -1825.504002152