Molecule SMILES: CN=C(C(=O)C1CC1)N
Rotational constants A, B, C (GHz): 3.21, 1.02079, 0.82893
Dipole moment mu (Debye): 1.4923
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 1426.4712
Zero-point vibrational energy (Hartree): 0.158368
Internal energy at 0 K (Hartree): -419.224578
Internal energy at 298.15 K (Hartree): -419.214894
Enthalpy at 298.15 K (Hartree): -419.21395
Free energy at 298.15 K (Hartree): -419.259523
Heat capacity at 298.15 K (cal/mol K): 35.22
Atomization energy at 0 K (kcal/mol): -1825.370342735
Atomization energy at 298.15 K (kcal/mol): -1836.179812769
Atomization enthalpy at 298.15 K (kcal/mol): -1846.848720787
Atomization free energy at 298.15 K (kcal/mol): -1697.427532725