Molecule SMILES: CN=C(C(=O)CCO)N
Rotational constants A, B, C (GHz): 3.11631, 0.8215, 0.65852
Dipole moment mu (Debye): 1.8669
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1680.1136
Zero-point vibrational energy (Hartree): 0.156521
Internal energy at 0 K (Hartree): -456.362724
Internal energy at 298.15 K (Hartree): -456.351935
Enthalpy at 298.15 K (Hartree): -456.350991
Free energy at 298.15 K (Hartree): -456.399528
Heat capacity at 298.15 K (cal/mol K): 37.509
Atomization energy at 0 K (kcal/mol): -1775.382348286
Atomization energy at 298.15 K (kcal/mol): -1785.497793366
Atomization enthalpy at 298.15 K (kcal/mol): -1796.166701384
Atomization free energy at 298.15 K (kcal/mol): -1648.350053835