Molecule SMILES: NC12CC1(NC2=O)C#C
Rotational constants A, B, C (GHz): 2.69723, 1.40005, 1.18629
Dipole moment mu (Debye): 2.0866
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1067.1646
Zero-point vibrational energy (Hartree): 0.111129
Internal energy at 0 K (Hartree): -416.754366
Internal energy at 298.15 K (Hartree): -416.745825
Enthalpy at 298.15 K (Hartree): -416.744881
Free energy at 298.15 K (Hartree): -416.787258
Heat capacity at 298.15 K (cal/mol K): 32.506
Atomization energy at 0 K (kcal/mol): -1530.993320655
Atomization energy at 298.15 K (kcal/mol): -1538.9658225001
Atomization enthalpy at 298.15 K (kcal/mol): -1547.262746498
Atomization free energy at 298.15 K (kcal/mol): -1428.504158212