Molecule SMILES: CN1CC1C(N)=O
Rotational constants A, B, C (GHz): 4.68142, 2.0391, 1.8451
Dipole moment mu (Debye): 2.7156
Isotropic polarizability alpha (Bohr^3): 58.92
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 743.3879
Zero-point vibrational energy (Hartree): 0.124759
Internal energy at 0 K (Hartree): -341.836362
Internal energy at 298.15 K (Hartree): -341.828722
Enthalpy at 298.15 K (Hartree): -341.827778
Free energy at 298.15 K (Hartree): -341.86803
Heat capacity at 298.15 K (cal/mol K): 27.277
Atomization energy at 0 K (kcal/mol): -1389.800030601
Atomization energy at 298.15 K (kcal/mol): -1398.3366630371
Atomization enthalpy at 298.15 K (kcal/mol): -1406.634842053
Atomization free energy at 298.15 K (kcal/mol): -1291.42607218