Molecule SMILES: NC(=O)C12CN3CC1C23
Rotational constants A, B, C (GHz): 3.7914, 1.35944, 1.15218
Dipole moment mu (Debye): 2.8724
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1061.9427
Zero-point vibrational energy (Hartree): 0.137123
Internal energy at 0 K (Hartree): -417.961831
Internal energy at 298.15 K (Hartree): -417.954037
Enthalpy at 298.15 K (Hartree): -417.953093
Free energy at 298.15 K (Hartree): -417.994448
Heat capacity at 298.15 K (cal/mol K): 29.855
Atomization energy at 0 K (kcal/mol): -1660.836855426
Atomization energy at 298.15 K (kcal/mol): -1671.055211982
Atomization enthalpy at 298.15 K (kcal/mol): -1680.53812799
Atomization free energy at 298.15 K (kcal/mol): -1544.804166236