Molecule SMILES: CCC12CN1C(C2)C#C
Rotational constants A, B, C (GHz): 3.51933, 1.00459, 0.91064
Dipole moment mu (Debye): 1.9051
Isotropic polarizability alpha (Bohr^3): 86
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1368.2267
Zero-point vibrational energy (Hartree): 0.169508
Internal energy at 0 K (Hartree): -365.937848
Internal energy at 298.15 K (Hartree): -365.928712
Enthalpy at 298.15 K (Hartree): -365.927768
Free energy at 298.15 K (Hartree): -365.971835
Heat capacity at 298.15 K (cal/mol K): 34.821
Atomization energy at 0 K (kcal/mol): -1930.724711272
Atomization energy at 298.15 K (kcal/mol): -1942.7678640001
Atomization enthalpy at 298.15 K (kcal/mol): -1954.029768023
Atomization free energy at 298.15 K (kcal/mol): -1796.0593973451