Molecule SMILES: CNC(=O)N1CCN=C1
Rotational constants A, B, C (GHz): 4.22703, 1.03127, 0.84697
Dipole moment mu (Debye): 2.0437
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1351.0484
Zero-point vibrational energy (Hartree): 0.149205
Internal energy at 0 K (Hartree): -435.316044
Internal energy at 298.15 K (Hartree): -435.306855
Enthalpy at 298.15 K (Hartree): -435.305911
Free energy at 298.15 K (Hartree): -435.351091
Heat capacity at 298.15 K (cal/mol K): 31.744
Atomization energy at 0 K (kcal/mol): -1734.161909585
Atomization energy at 298.15 K (kcal/mol): -1744.392816321
Atomization enthalpy at 298.15 K (kcal/mol): -1754.468728334
Atomization free energy at 298.15 K (kcal/mol): -1612.66047946