Molecule SMILES: CC12C(C#C)N1CC2=O
Rotational constants A, B, C (GHz): 2.39182, 1.51383, 1.27356
Dipole moment mu (Debye): 1.8069
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1058.4524
Zero-point vibrational energy (Hartree): 0.121738
Internal energy at 0 K (Hartree): -400.68899
Internal energy at 298.15 K (Hartree): -400.680398
Enthalpy at 298.15 K (Hartree): -400.679454
Free energy at 298.15 K (Hartree): -400.722152
Heat capacity at 298.15 K (cal/mol K): 32.021
Atomization energy at 0 K (kcal/mol): -1638.573463615
Atomization energy at 298.15 K (kcal/mol): -1647.4031427541
Atomization enthalpy at 298.15 K (kcal/mol): -1656.293062757
Atomization free energy at 298.15 K (kcal/mol): -1529.8763546351