Molecule SMILES: CC12NC1CC(=C2)C#C
Rotational constants A, B, C (GHz): 4.07118, 1.08474, 0.94814
Dipole moment mu (Debye): 1.9954
Isotropic polarizability alpha (Bohr^3): 88.71
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1265.0808
Zero-point vibrational energy (Hartree): 0.147175
Internal energy at 0 K (Hartree): -364.773457
Internal energy at 298.15 K (Hartree): -364.76511
Enthalpy at 298.15 K (Hartree): -364.764166
Free energy at 298.15 K (Hartree): -364.805991
Heat capacity at 298.15 K (cal/mol K): 32.787
Atomization energy at 0 K (kcal/mol): -1827.910499167
Atomization energy at 298.15 K (kcal/mol): -1838.671651008
Atomization enthalpy at 298.15 K (kcal/mol): -1848.747563021
Atomization free energy at 298.15 K (kcal/mol): -1705.704376435