Molecule SMILES: CN=C(C(=O)N1CC1)N
Rotational constants A, B, C (GHz): 2.74859, 1.26091, 0.89008
Dipole moment mu (Debye): 1.9318
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1300.7866
Zero-point vibrational energy (Hartree): 0.146808
Internal energy at 0 K (Hartree): -435.267692
Internal energy at 298.15 K (Hartree): -435.258155
Enthalpy at 298.15 K (Hartree): -435.257211
Free energy at 298.15 K (Hartree): -435.302305
Heat capacity at 298.15 K (cal/mol K): 34.237
Atomization energy at 0 K (kcal/mol): -1703.820594417
Atomization energy at 298.15 K (kcal/mol): -1713.833128021
Atomization enthalpy at 298.15 K (kcal/mol): -1723.909040034
Atomization free energy at 298.15 K (kcal/mol): -1582.046825386