Molecule SMILES: NC(=O)C1C2C3CC2N13
Rotational constants A, B, C (GHz): 4.33409, 1.23728, 1.1354
Dipole moment mu (Debye): 2.7166
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1087.2568
Zero-point vibrational energy (Hartree): 0.136894
Internal energy at 0 K (Hartree): -417.938266
Internal energy at 298.15 K (Hartree): -417.93074
Enthalpy at 298.15 K (Hartree): -417.929796
Free energy at 298.15 K (Hartree): -417.970705
Heat capacity at 298.15 K (cal/mol K): 29.154
Atomization energy at 0 K (kcal/mol): -1646.049605841
Atomization energy at 298.15 K (kcal/mol): -1656.436134809
Atomization enthalpy at 298.15 K (kcal/mol): -1665.919050817
Atomization free energy at 298.15 K (kcal/mol): -1529.905220049