Molecule SMILES: NC(=O)C1C2C3CN3C12
Rotational constants A, B, C (GHz): 3.10441, 1.36756, 1.3473
Dipole moment mu (Debye): 2.3669
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1021.0738
Zero-point vibrational energy (Hartree): 0.136117
Internal energy at 0 K (Hartree): -417.937693
Internal energy at 298.15 K (Hartree): -417.9297
Enthalpy at 298.15 K (Hartree): -417.928756
Free energy at 298.15 K (Hartree): -417.970561
Heat capacity at 298.15 K (cal/mol K): 30.718
Atomization energy at 0 K (kcal/mol): -1645.6900431841
Atomization energy at 298.15 K (kcal/mol): -1655.783525449
Atomization enthalpy at 298.15 K (kcal/mol): -1665.266441457
Atomization free energy at 298.15 K (kcal/mol): -1529.814858753