Molecule SMILES: C1CC1N=C(C(=O)N)N
Rotational constants A, B, C (GHz): 3.6869, 0.91111, 0.77492
Dipole moment mu (Debye): 1.9602
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1464.6533
Zero-point vibrational energy (Hartree): 0.147756
Internal energy at 0 K (Hartree): -435.298977
Internal energy at 298.15 K (Hartree): -435.289578
Enthalpy at 298.15 K (Hartree): -435.288633
Free energy at 298.15 K (Hartree): -435.333855
Heat capacity at 298.15 K (cal/mol K): 34.918
Atomization energy at 0 K (kcal/mol): -1723.452213482
Atomization energy at 298.15 K (kcal/mol): -1733.551343328
Atomization enthalpy at 298.15 K (kcal/mol): -1743.626627832
Atomization free energy at 298.15 K (kcal/mol): -1601.8447343361