Molecule SMILES: Cn1cc(cn1)CC#C
Rotational constants A, B, C (GHz): 3.77038, 1.01263, 0.8063
Dipole moment mu (Debye): 1.7489
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1382.8573
Zero-point vibrational energy (Hartree): 0.135798
Internal energy at 0 K (Hartree): -380.858123
Internal energy at 298.15 K (Hartree): -380.849133
Enthalpy at 298.15 K (Hartree): -380.848189
Free energy at 298.15 K (Hartree): -380.89349
Heat capacity at 298.15 K (cal/mol K): 31.898
Atomization energy at 0 K (kcal/mol): -1732.435004817
Atomization energy at 298.15 K (kcal/mol): -1741.9034881181
Atomization enthalpy at 298.15 K (kcal/mol): -1751.386404126
Atomization free energy at 298.15 K (kcal/mol): -1618.383989049