Molecule SMILES: NC(=O)C12CN1CC2
Rotational constants A, B, C (GHz): 3.93519, 1.7659, 1.47582
Dipole moment mu (Debye): 2.4864
Isotropic polarizability alpha (Bohr^3): 64.8
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 875.0989
Zero-point vibrational energy (Hartree): 0.131884
Internal energy at 0 K (Hartree): -379.910993
Internal energy at 298.15 K (Hartree): -379.903698
Enthalpy at 298.15 K (Hartree): -379.902753
Free energy at 298.15 K (Hartree): -379.942597
Heat capacity at 298.15 K (cal/mol K): 27.811
Atomization energy at 0 K (kcal/mol): -1532.783603832
Atomization energy at 298.15 K (kcal/mol): -1542.425907126
Atomization enthalpy at 298.15 K (kcal/mol): -1551.315827129
Atomization free energy at 298.15 K (kcal/mol): -1425.24236643