Molecule SMILES: CN=C1NCC(=O)N1C
Rotational constants A, B, C (GHz): 3.13596, 1.31143, 0.94233
Dipole moment mu (Debye): 2.8455
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1229.2881
Zero-point vibrational energy (Hartree): 0.148205
Internal energy at 0 K (Hartree): -435.324977
Internal energy at 298.15 K (Hartree): -435.315661
Enthalpy at 298.15 K (Hartree): -435.314717
Free energy at 298.15 K (Hartree): -435.359403
Heat capacity at 298.15 K (cal/mol K): 32.861
Atomization energy at 0 K (kcal/mol): -1739.767447482
Atomization energy at 298.15 K (kcal/mol): -1749.918660575
Atomization enthalpy at 298.15 K (kcal/mol): -1759.994572588
Atomization free energy at 298.15 K (kcal/mol): -1617.876334268