Molecule SMILES: NC(=O)C1C2C=CCN12
Rotational constants A, B, C (GHz): 3.11797, 1.44821, 1.32388
Dipole moment mu (Debye): 3.0335
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1016.6622
Zero-point vibrational energy (Hartree): 0.137222
Internal energy at 0 K (Hartree): -418.01311
Internal energy at 298.15 K (Hartree): -418.00523
Enthalpy at 298.15 K (Hartree): -418.004286
Free energy at 298.15 K (Hartree): -418.045873
Heat capacity at 298.15 K (cal/mol K): 30.335
Atomization energy at 0 K (kcal/mol): -1693.014889437
Atomization energy at 298.15 K (kcal/mol): -1703.179280219
Atomization enthalpy at 298.15 K (kcal/mol): -1712.662196227
Atomization free energy at 298.15 K (kcal/mol): -1577.073816561