Molecule SMILES: CC(=N)Nc1ncco1
Rotational constants A, B, C (GHz): 4.91302, 1.01956, 0.84882
Dipole moment mu (Debye): 3.8945
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1312.6833
Zero-point vibrational energy (Hartree): 0.125511
Internal energy at 0 K (Hartree): -434.110858
Internal energy at 298.15 K (Hartree): -434.102599
Enthalpy at 298.15 K (Hartree): -434.101655
Free energy at 298.15 K (Hartree): -434.144349
Heat capacity at 298.15 K (cal/mol K): 30.073
Atomization energy at 0 K (kcal/mol): -1605.748467825
Atomization energy at 298.15 K (kcal/mol): -1614.785852443
Atomization enthalpy at 298.15 K (kcal/mol): -1623.675772446
Atomization free energy at 298.15 K (kcal/mol): -1496.641595468