Molecule SMILES: N=C(NCC1CN1)C=O
Rotational constants A, B, C (GHz): 5.43833, 0.65764, 0.60471
Dipole moment mu (Debye): 2.506
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0706
HOMO-LUMO gap (Hartree): 0.1718
Electronic spatial extent r2 (Bohr^2): 1777.3154
Zero-point vibrational energy (Hartree): 0.147279
Internal energy at 0 K (Hartree): -435.242506
Internal energy at 298.15 K (Hartree): -435.233018
Enthalpy at 298.15 K (Hartree): -435.232074
Free energy at 298.15 K (Hartree): -435.278301
Heat capacity at 298.15 K (cal/mol K): 33.231
Atomization energy at 0 K (kcal/mol): -1688.016152743
Atomization energy at 298.15 K (kcal/mol): -1698.059434288
Atomization enthalpy at 298.15 K (kcal/mol): -1708.135346301
Atomization free energy at 298.15 K (kcal/mol): -1566.98409935